chempirical

Brassinolide

C28H48O6CAS 72962-43-7480.69 g/mol

Open in Covalent MOL file
OHHOOOOHOH
AlcoholEsterLactone

Properties

Molecular formula
C28H48O6
Molar mass
480.69 g/mol
Exact mass
480.3451 Da
Melting point
274–278 °C
logP
3.39Crippen estimate
Polar surface area
107.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
5
Stereocentres
S, R, R, S, R, S, S, S, S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
72962-43-7
SMILES
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey
IXVMHGVQKLDRKH-KNBKMWSGSA-N
InChI
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • 6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
  • B-Homo-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2α,3α,5α,22R,23R,24S)-
  • (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one
  • 6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, [1R-[1α(1S*,2R*,3R*,4S*),3aβ,3bα,6aβ,8β,9β,10aα,10bβ,12aα]]-
  • Brassin lactone

Work with Brassinolide

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

Ecdysone3604-87-335 % similar Hyodeoxycholic acid83-49-834 % similar 6-Ketocholestanol1175-06-033 % similar Gitogenin511-96-633 % similar Sodium hyodeoxycholate10421-49-532 % similar Obeticholic acid459789-99-232 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-131 % similar Isopregnanolone516-55-231 % similar

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

Same formula

24-Epibrassinolide78821-43-9

Elsewhere

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