chempirical

Cucurbitacin S

C30H42O6CAS 60137-06-6498.66 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEtherKetone

Properties

Molecular formula
C30H42O6
Molar mass
498.66 g/mol
Exact mass
498.2981 Da
logP
4.74Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
1
Stereocentres
S, S, R, S, S, R, R, R, Rin SMILES atom 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
60137-06-6
SMILES
C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@H]12
InChIKey
MBYLRWSUZLFUTO-PQNVQGKDSA-N
InChI
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • 19-Norlanosta-1,5-diene-3,11,22-trione, 16,24-epoxy-2,25-dihydroxy-9-methyl-, (9β,10α,16α,24S)-
  • (9β,10α,16α,24S)-16,24-Epoxy-2,25-dihydroxy-9-methyl-19-norlanosta-1,5-diene-3,11,22-trione

Work with Cucurbitacin S

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 E18444-66-148 % similar Cucurbitacin D3877-86-933 % similar (+)-Cucurbitacin B6199-67-332 % similar Dihydrocucurbitacin F50298-90-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook