chempirical

7-Troc-paclitaxel

C50H52Cl3NO16CAS 114915-17-21029.31 g/mol

Open in Covalent MOL file
OOONHOOHHOOOOOOOOOClClClOO
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

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-Epi-taxol105454-04-468 % similar 7-O-(Triethylsilyl)taxol148930-55-666 % similar Cabazitaxel183133-96-264 % similar 7-Xylosyltaxol90332-66-464 % similar Cephalomannine71610-00-964 % similar 10-Deacetyltaxol78432-77-660 % similar 7-Epi-10-deacetyltaxol78454-17-860 % similar (2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-12B-(acetyloxy)-12-(benzoyloxy)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4A,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-B]oxet-5-one183133-94-059 % similar

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

Elsewhere

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