(+)-Cucurbitacin B

C32H46O8CAS 6199-67-3558.71 g/mol

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Properties

Molecular formula
C32H46O8
Molar mass
558.71 g/mol
Exact mass
558.3193 Da
Melting point
184–186 °C
logP
3.50Crippen estimate
Polar surface area
138.2 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
5
Stereocentres
R, R, R, S, S, R, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
6199-67-3
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(C)C(=O)C[C@]12C
InChIKey
IXQKXEUSCPEQRD-DKRGWESNSA-N
InChI
InChI=1S/C32H46O8/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/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/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

9 names
  • 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (2β,9β,10α,16α,23E)-
  • 19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate
  • (2β,9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione
  • Cucurbitacin B
  • Cucurbitacine B
  • Amarine
  • NSC 144154
  • NSC 49451
  • HY-N 0416

Work with (+)-Cucurbitacin B

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 A6040-19-381 % similar Cucurbitacin D3877-86-978 % similar Cucurbitacin E18444-66-172 % similar Hemslecin A58546-34-254 % similar Dihydrocucurbitacin F50298-90-348 % similar Picfeltarraenin X1391826-61-139 % similar Picfeltarraenin ib97230-46-134 % similar Cucurbitacin S60137-06-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook