7-epi-Taxol - ≥95% , CAS No.105454-04-4

CAS: 105454-04-4 Cat. No.: E275717 분자식: C₄₇H₅₁NO₁₄ 분자량: 853.91 EC 번호: 630-563-3

GRADE & PURITY ≥95%

Synonyms

s9265 | A11863 | AS-56280 | MFCD07783713 | HY-N0227 | DTXSID201318105 | Epitaxol | A896003 | AKOS016007864 | PD043993 | 7-Epipaclitaxel | 7-epi-Paclitaxel | AC-30911 | Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(ben

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

개요

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 36 months.

7-Epitaxol (7-Epipaclitaxel) is the major derivative of taxol found in cells. Taxol (paclitaxel) is a well-known natural-source cancer drug.

Specifications

동의어

s9265 | A11863 | AS-56280 | MFCD07783713 | HY-N0227 | DTXSID201318105 | Epitaxol | A896003 | AKOS016007864 | PD043993 | 7-Epipaclitaxel | 7-epi-Paclitaxel | AC-30911 | Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 6,12b-bis(acetyloxy)-12-(ben

사양 및 순도

≥95%

생화학 및 생리적 메커니즘

Metabolite of Paclitaxel. Principal degradant of Paclitaxel under physiological conditions. Antineoplastic agent.

보관 조건

Store at -20°C,Argon charged,Desiccated

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥95%

이름과 식별자

• Pubchem Sid: 488188536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188536
• 정식 스마일: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
• IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• InChIKey: RCINICONZNJXQF-LYTKHFMESA-N
• INCHI: 1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
• 이성체 SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
• 분자량: 853.91
• Reaxy-Rn: 14655130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14655130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Taxanes and derivatives
• Alternative Parents: N-benzylbenzamides Tetracarboxylic acids and derivatives Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - N-benzylbenzamide - Tetracarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Alpha-acyloxy ketone - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Cyclic alcohol - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Ketone - Secondary alcohol - Oxetane - Ether - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

KB (17409 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Saccharomyces cerevisiae (19171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO to 50 mM
• 녹는점(°C): >168°C (dec.)
• 분자량: 853.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 853.331 Da
• Monoisotopic Mass: 853.331 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1