chempirical

Cucurbitacin E

C32H44O8CAS 18444-66-1556.70 g/mol

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Properties

Molecular formula
C32H44O8
Molar mass
556.70 g/mol
Exact mass
556.3036 Da
Melting point
230 °C
logP
4.19Crippen estimate
Polar surface area
138.2 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
5
Stereocentres
R, R, R, S, S, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
18444-66-1
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(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey
NDYMQXYDSVBNLL-MUYMLXPFSA-N
InChI
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,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

8 names
  • 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9β,10α,16α,23E)-
  • 19-Nor-9β,10α-lanosta-1,5,23-triene-3,11,22-trione, 2,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate
  • (9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione
  • α-Elaterin
  • Cucurbitacine E
  • α-Elaterine
  • NSC 106399
  • NSC 521775

Work with Cucurbitacin E

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 B6199-67-372 % similar Cucurbitacin A6040-19-362 % similar Cucurbitacin D3877-86-955 % similar Hemslecin A58546-34-248 % similar Cucurbitacin S60137-06-648 % similar Dihydrocucurbitacin F50298-90-342 % similar Picfeltarraenin X1391826-61-133 % similar

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

Elsewhere

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