7-O-(Triethylsilyl)-10-deacetyl Baccatin III - ≥95% , CAS No.115437-18-8

CAS: 115437-18-8 Cat. No.: O1293325 Molecular Weight: 658.85 PubChem CID: 11734982

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[Si](CC)(CC)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)O)C)O)C)OC(=O)C
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• InChIKey: HWHJTOVPIRHJCM-NIWDXWTNSA-N
• INCHI: 1S/C35H50O10Si/c1-9-46(10-2,11-3)45-24-17-25-34(19-42-25,44-21(5)36)28-30(43-31(40)22-15-13-12-14-16-22)35(41)18-23(37)20(4)26(32(35,6)7)27(38)29(39)33(24,28)8/h12-16,23-25,27-28,30,37-38,41H,9-11,17-19H2,1-8H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
• Isomeric SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)O)C)O)C)OC(=O)C
• PubChem CID: 11734982
• Molecular Weight: 658.85

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Taxanes and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Trialkylheterosilanes Tertiary alcohols Silyl ethers Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Polyols Oxacyclic compounds Dialkyl ethers Organic metalloid salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Trialkylheterosilane - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Ketone - Silyl ether - Oxetane - Secondary alcohol - Organoheterosilane - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Dialkyl ether - Organoheterocyclic compound - Ether - Polyol - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic salt - Organooxygen compound - Organosilicon compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 658.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 658.317 Da
• Monoisotopic Mass: 658.317 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

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