chempirical

Hemslecin A

C32H50O8CAS 58546-34-2562.74 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterKetone

Properties

Molecular formula
C32H50O8
Molar mass
562.74 g/mol
Exact mass
562.3506 Da
logP
3.52Crippen estimate
Polar surface area
141.4 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
6
Stereocentres
R, R, R, S, S, R, S, S, 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
58546-34-2
SMILES
CC(=O)OC(C)(C)CCC(=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@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey
LKYNAQSYQLFTCM-GYXNDICUSA-N
InChI
InChI=1S/C32H50O8/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/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,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-Norlanost-5-ene-11,22-dione, 25-(acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-, (2β,3α,9β,10α,16α)-
  • (2β,3α,9β,10α,16α)-25-(Acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-19-norlanost-5-ene-11,22-dione
  • Cucurbitacin IIa
  • Dihydrocucurbitacin F 25-O-acetate
  • 25-Acetoxy-23,24-dihydrocucurbitacin F
  • 25-O-Acetyl-23,24-dihydrocucurbitacin F
  • Dihydrocucurbitacin Q1
  • 23,24-Dihydrocucurbitacin F-25-O-acetate
  • 23,24-Dihydrocucurbitacin F 25-acetate

Work with Hemslecin 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

Dihydrocucurbitacin F50298-90-379 % similar (+)-Cucurbitacin B6199-67-354 % similar Cucurbitacin E18444-66-148 % similar Cucurbitacin D3877-86-947 % similar Picfeltarraenin X1391826-61-145 % similar Cucurbitacin A6040-19-343 % similar Hydrocortisone acetate50-03-331 % similar Prednisolone acetate52-21-130 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook