Taxane

HCID 9548828

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Basic information

CAS: 1605-68-1
Standard SMILES: C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C
InChIKey: DKPFODGZWDEEBT-QFIAKTPHSA-N
Molecular formula: C20H36
Average molar mass: 276.5 g/mol
Monoisotopic mass: 276.28170115

Overview

Taxane is a diterpene and a terpenoid fundamental parent.

Names & identifiers

Preferred name: Taxane
IUPAC: (1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane
English name: taxane
Molecular formula: C20H36
Molecular weight: 276.5

Names & synonyms

Taxane1605-68-1DTXSID70936327CHEBI:36064RefChem:187561DTXCID201436143Paclitaxel Impurity 24(1S,3R,4R,8S,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadecane(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene(4R,4aR,6S,9R,10S,12aS)-4,9,12a,13,13-pentamethyltetradecahydro-6,10-methanobenzo[10]annulene(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodeceneDKPFODGZWDEEBT-QFIAKTPHSA-N

Show more names

Paclitaxel Impurity 7

SCHEMBL3825Q271166886,10-Methanobenzocyclodecene, tetradecahydro-4,9,12a,13,13-pentamethyl-, (4R,4aR,6S,9R,10S,12aR)-6,10-Methanobenzocyclodecene, tetradecahydro-4,9,12a,13,13-pentamethyl-, (4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-

Database identifiers

CAS: 1605-68-1
PubChem CID: 9548828
DTXSID: DTXSID70936327
ChEBI: CHEBI:36064
Nikkaji: J704.181K

Properties

Computed structural properties

XLogP: 8.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: 0
Complexity: 355

Physicochemical properties

Boiling point: 338.5 · 338.5±9.0 °C(Predicted)
Density: 0.86 · 0.860±0.06 g/cm3(Predicted)
InChI: InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20-/m1/s1
InChIKey: DKPFODGZWDEEBT-AFFULRRLSA-N
SMILES: [C@@]12([H])[C@H](C)CCC[C@]1(C)CC[C@]1([H])C(C)(C)[C@]([H])(C2)CC[C@H]1C