7-Xylosyl-10-deacetyltaxol C , CAS No.90332-65-3

CAS: 90332-65-3 Cat. No.: X1274620 PubChem CID: 15222314

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• InChIKey: XGWGQEYABFGJID-UVDBIDMBSA-N
• INCHI: 1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35-40,42,45,52,54-57,61H,7-8,11,20-24H2,1-6H3,(H,50,53)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1
• Isomeric SMILES: CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
• Alternate CAS: 90332-65-3
• PubChem CID: 15222314

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: Beta amino acids and derivatives O-glycosyl compounds Benzoic acid esters Tricarboxylic acids and derivatives Benzoyl derivatives Fatty acid esters Oxanes Monosaccharides N-acyl amines Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxetanes Ketones Acetals Dialkyl ethers Polyols Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - Beta amino acid or derivatives - Glycosyl compound - O-glycosyl compound - Benzoate ester - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Monosaccharide - N-acyl-amine - Oxane - Cyclic alcohol - Tertiary alcohol - Oxetane - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Ketone - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Acetal - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 938.000 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 17
• Exact Mass: 937.41 Da
• Monoisotopic Mass: 937.41 Da
• Topological Polar Surface Area: 274.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1880.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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