chempirical

(2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-6,12B-bis(acetyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-dodecahydro-4,11-dihydroxy-4A,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-B]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate

C45H53NO14CAS 173101-54-7831.91 g/mol

Open in Covalent MOL file
OOOOOHOOOOOOOHNHOOH
AlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C45H53NO14
Molar mass
831.91 g/mol
Exact mass
831.3466 Da
Melting point
232 °C (decomposes)
logP
3.96Crippen estimate
Polar surface area
224.8 Ų
H-bond donors / acceptors
4 / 14
Rotatable bonds
10
Stereocentres
S, R, S, R, S, S, R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
173101-54-7
SMILES
C/C=C(C)C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C[C@]1(O)C2(C)C
InChIKey
YJXDCLDHHJRTGV-WBYYIXQISA-N
InChI
InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/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)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-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)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[(2-methyl-1-oxo-2-butenyl)oxy]-5-oxo-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(E),12aα,12bα]]-
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • Isocephalomannine
  • 2-Debenzoyl-2-tigloylpaclitaxel

Work with (2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-6,12B-bis(acetyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-dodecahydro-4,11-dihydroxy-4A,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-B]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate

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 10-Deacetyltaxol78432-77-675 % similar 7-Epi-10-deacetyltaxol78454-17-875 % similar 7-O-(Triethylsilyl)taxol148930-55-671 % similar 7-Xylosyltaxol90332-66-469 % similar Docetaxel114977-28-568 % similar Docetaxel trihydrate148408-66-666 % similar

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

Same formula

Cephalomannine71610-00-9

Elsewhere

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