chempirical

7-Acetyltaxol

C49H53NO15CAS 92950-39-5895.96 g/mol

Open in Covalent MOL file
OOONHOOHOHOOOOOOOOO
AlcoholAlkeneAmideEsterEtherKetone

Properties

Molecular formula
C49H53NO15
Molar mass
895.96 g/mol
Exact mass
895.3415 Da
logP
4.31Crippen estimate
Polar surface area
227.4 Ų
H-bond donors / acceptors
3 / 15
Rotatable bonds
11
Stereocentres
R, S, S, R, S, R, S, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
92950-39-5
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)OC(=O)C)C)OC(=O)C
InChIKey
QHVFIEKTXYELRR-XOVTVWCYSA-N
InChI
InChI=1S/C49H53NO15/c1-26-33(63-45(58)38(54)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)39(62-28(3)52)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Acetyltaxol, 7-(P)

Work with 7-Acetyltaxol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Troc-paclitaxel114915-17-288 % similar 7-Epi-Taxol105454-04-473 % similar Paclitaxel33069-62-473 % similar 7-O-(Triethylsilyl)taxol148930-55-671 % similar 4-Epidocetaxel153381-68-171 % similar Cabazitaxel183133-96-269 % similar 7-Xylosyltaxol90332-66-469 % similar Cephalomannine71610-00-967 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook