(+)-Gelsemine
Properties
- Molecular formula
- C20H22N2O2
- Molar mass
- 322.41 g/mol
- Exact mass
- 322.1681 Da
- Melting point
- 178 °C
- logP
- 2.68Crippen estimate
- Polar surface area
- 45.1 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 1
- Stereocentres
- S, S, S, S, Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library
Identifiers
CAS number
509-15-9SMILES
C=C[C@]12CN(C)[C@@H]3[C@H]4COC(CC41)[C@]1(C(O)=Nc4ccccc41)[C@@H]32InChIKey
NFYYATWFXNPTRM-XXVYUQGQSA-NInChI
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17-,19-,20-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Spiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3′-[3H]indol]-2′(1′H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, (3R,3′S,4aR,5S,8S,8aS,9S)-
- Gelsemine
- (3R,3′S,4aR,5S,8S,8aS,9S)-5-Ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methylspiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3′-[3H]indol]-2′(1′H)-one
- [3R-(3α,4Aβ,5α,8α,8aβ,9S*,10S*)]-5-Ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methylspiro[3,5,8-ethanylylidene-1H-pyrano[3,4-c]pyridine-10,3′-[3H]indol]-2′(1′H)-one
- NSC 21729
Work with (+)-Gelsemine
Similar compounds
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds