chempirical

Cucurbitacin A

C32H46O9CAS 6040-19-3574.71 g/mol

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Properties

Molecular formula
C32H46O9
Molar mass
574.71 g/mol
Exact mass
574.3142 Da
Melting point
207–208 °C
logP
2.47Crippen estimate
Polar surface area
158.4 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
6
Stereocentres
R, R, R, S, S, R, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6040-19-3
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
InChIKey
IHTCCHVMPGDDSL-IVNGUWCNSA-N
InChI
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-, (2β,9β,10α,16α,23E)-
  • 19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate, (E)-
  • 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate
  • (2β,9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-19-norlanosta-5,23-diene-3,11,22-trione
  • Cucurbitacine A
  • NSC 94743

Work with Cucurbitacin A

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

(+)-Cucurbitacin B6199-67-381 % similar Cucurbitacin D3877-86-963 % similar Cucurbitacin E18444-66-162 % similar Hemslecin A58546-34-243 % similar Dihydrocucurbitacin F50298-90-338 % similar Picfeltarraenin X1391826-61-132 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook