chempirical

Veratramine

C27H39NO2CAS 60-70-8409.61 g/mol

Open in Covalent MOL file
HNHOHO
AlcoholAlkeneSecondary amine

Properties

Molecular formula
C27H39NO2
Molar mass
409.61 g/mol
Exact mass
409.2981 Da
Melting point
206 °C
logP
4.59Crippen estimate
Polar surface area
52.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2
Stereocentres
S, S, S, R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
60-70-8
SMILES
Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIKey
MALFODICFSIXPO-KFKQDBFTSA-N
InChI
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 3-Piperidinol, 5-methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-, (2S,3R,5S)-
  • Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3β,23β)-
  • 1H-Benzo[a]fluorene, veratraman-3,23-diol deriv.
  • (2S,3R,5S)-5-Methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-3-piperidinol
  • NSC 17821
  • NSC 23880

Work with Veratramine

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

Cyclopamine4449-51-843 % similar Jervine469-59-039 % similar Solasodine126-17-035 % similar Dehydroepiandrosterone53-43-035 % similar Androstenediol521-17-534 % similar Cholesterol57-88-534 % similar Methandriol521-10-834 % similar 25-Hydroxycholesterol2140-46-734 % similar

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

Elsewhere

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