chempirical

7-O-(Triethylsilyl)taxol

C53H65NO14SiCAS 148930-55-6968.18 g/mol

Open in Covalent MOL file
SiOOOOOOOHOOHONHOOOO
AlcoholAlkeneEsterEtherKetoneSilyl ether

Properties

Molecular formula
C53H65NO14Si
Molar mass
968.18 g/mol
Exact mass
967.4174 Da
logP
7.34Crippen estimate
Polar surface area
213.8 Ų
H-bond donors / acceptors
3 / 14
Rotatable bonds
15
Stereocentres
S, R, S, R, S, S, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
148930-55-6
SMILES
CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChIKey
LKHIBBPOJARUFY-RGZLSWIJSA-N
InChI
InChI=1S/C53H65NO14Si/c1-10-69(11-2,12-3)68-38-28-39-52(30-63-39,67-33(6)56)44-46(66-48(60)36-26-20-15-21-27-36)53(62)29-37(31(4)40(50(53,7)8)43(64-32(5)55)45(58)51(38,44)9)65-49(61)42(57)41(34-22-16-13-17-23-34)54-47(59)35-24-18-14-19-25-35/h13-27,37-39,41-44,46,57,62H,10-12,28-30H2,1-9H3,(H,54,59)/t37-,38-,39+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-6,12B-bis(acetyloxy)-12-(benzoyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-dodecahydro-11-hydroxy-4A,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-B]oxet-9-yl ester, (αR,βS)-
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
  • 7-(Triethylsilyl)taxol
  • 7-O-(Triethylsilyl)paclitaxel

Work with 7-O-(Triethylsilyl)taxol

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-taxol105454-04-484 % similar Paclitaxel33069-62-484 % similar 7-Xylosyltaxol90332-66-479 % similar 10-Deacetyltaxol78432-77-675 % similar 7-Epi-10-deacetyltaxol78454-17-875 % similar Cabazitaxel183133-96-275 % similar Cephalomannine71610-00-973 % similar 7-Xylosyl-10-deacetyltaxol90332-63-172 % similar

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

Elsewhere

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