Hemslecin A

C32H50O8CAS 58546-34-2562.74 g/mol

Open in Covalent MOL file
OOOHOHOOHOHO
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

Danger
Acute Toxic (GHS06)

Aggregated from 2 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
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 Picfeltarraenin ib97230-46-134 % similar Hydrocortisone acetate50-03-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook