(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
OOOOOOHOOOOOOHNHOHO
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

Hazards

Danger
Acute Toxic (GHS06)Health Hazard (GHS08)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, P501

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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