7-Troc-paclitaxel

C50H52Cl3NO16CAS 114915-17-21029.31 g/mol

Open in Covalent MOL file
OOONHOOHOHOOOOOOOOClClClOO
AlcoholAlkeneAlkyl halideAmideCarbonateEsterEtherKetone

Properties

Molecular formula
C50H52Cl3NO16
Molar mass
1029.31 g/mol
Exact mass
1027.2352 Da
logP
6.27Crippen estimate
Polar surface area
236.6 Ų
H-bond donors / acceptors
3 / 16
Rotatable bonds
12
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.

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Identifiers

CAS number
114915-17-2
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)OCC(Cl)(Cl)Cl)C)OC(=O)C
InChIKey
ARZHVJDHKCYODM-MUQZGBOESA-N
InChI
InChI=1S/C50H52Cl3NO16/c1-26-32(67-44(61)37(57)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,40(58)38(66-27(2)55)35(26)46(49,4)5)33(68-45(62)65-25-50(51,52)53)22-34-48(39,24-64-34)70-28(3)56/h7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1

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Work with 7-Troc-paclitaxel

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-Acetyltaxol92950-39-588 % similar 7-Epi-Taxol105454-04-468 % similar Paclitaxel33069-62-468 % similar 7-O-(Triethylsilyl)taxol148930-55-666 % similar 4-Epidocetaxel153381-68-165 % similar Cabazitaxel183133-96-264 % similar 7-Xylosyltaxol90332-66-464 % similar Cephalomannine71610-00-964 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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