chempirical

Jervine

C27H39NO3CAS 469-59-0425.61 g/mol

Open in Covalent MOL file
OOHONH
AlcoholAlkeneEtherKetoneSecondary amine

Properties

Molecular formula
C27H39NO3
Molar mass
425.61 g/mol
Exact mass
425.2930 Da
Melting point
243.5–244.5 °C
logP
4.18Crippen estimate
Polar surface area
58.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0
Stereocentres
S, S, S, R, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
469-59-0
SMILES
CC1=C2C(=O)[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
CLEXYFLHGFJONT-DNMILWOZSA-N
InChI
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,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]-11(1H)-one, 2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethyl-, (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-
  • Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3β,23β)-
  • (2′R,3S,3′R,3′aS,6′S,6aS,6bS,7′aR,11aS,11bR)-2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-Hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-11(1H)-one
  • Jervin
  • Spiro[9H-benzo[a]fluorene-9,2′(3′H)-furo[3,2-b]pyridin]-11(1H)-one, 2,3,3′a,4,4′,5′,6,6′,6a,6b,7,7′,7′a,8,11a,11b-hexadecahydro-3-hydroxy-3′,6′,10,11b-tetramethyl-, [3S-(3α,6aα,6bβ,9α(3′S*,3′aR*,6′R*,7′aS*),11aβ,11bα)]-
  • NSC 23898
  • NSC 7520

Work with Jervine

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

Cyclopamine4449-51-872 % similar Solasodine126-17-041 % similar Diosgenin512-04-939 % similar Yamogenin512-06-139 % similar Veratramine60-70-839 % similar 16α,17α-Epoxypregnenolone974-23-238 % similar Dehydroepiandrosterone53-43-036 % similar 16-Dehydropregnenolone1162-53-436 % similar

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

Elsewhere

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