chempirical

Cyclopamine

C27H41NO2CAS 4449-51-8411.63 g/mol

Open in Covalent MOL file
OHONH
AlcoholAlkeneEtherSecondary amine

Properties

Molecular formula
C27H41NO2
Molar mass
411.63 g/mol
Exact mass
411.3137 Da
Melting point
224–227 °C
logP
5.00Crippen estimate
Polar surface area
41.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0
Stereocentres
S, S, S, R, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
4449-51-8
SMILES
CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey
QASFUMOKHFSJGL-LAFRSMQTSA-N
InChI
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Spiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-3-ol, 1,2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11,11a,11b-octadecahydro-3′,6′,10,11b-tetramethyl-, (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-
  • Veratraman-3-ol, 17,23-epoxy-, (3β,23β)-
  • Jervine, 11-deoxo-
  • (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-1,2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11,11a,11b-Octadecahydro-3′,6′,10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-3-ol
  • 11-Deoxyjervine
  • 11-Deoxojervine
  • (-)-Cyclopamine

Work with Cyclopamine

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

Jervine469-59-072 % similar Solasodine126-17-046 % similar Diosgenin512-04-944 % similar Yamogenin512-06-144 % similar Veratramine60-70-843 % similar 16α,17α-Epoxypregnenolone974-23-239 % similar Campesterol474-62-438 % similar Dehydroepiandrosterone53-43-038 % similar

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

Elsewhere

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