Gelsenicine

C19H22N2O3CAS 82354-38-9326.40 g/mol

Open in Covalent MOL file
NONOO
AmideEtherImineLactam

Properties

Molecular formula
C19H22N2O3
Molar mass
326.40 g/mol
Exact mass
326.1630 Da
logP
2.49Crippen estimate
Polar surface area
51.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Stereocentres
S, S, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
82354-38-9
SMILES
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIKey
BIGABVPVCRHEES-NWPJSNQLSA-N
InChI
InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxy-, (3S,3′R,3′aS,6′R,8′aS)-
  • Gelsedine, 4,20-didehydro-
  • (3S,3′R,3′aS,6′R,8′aS)-2′-Ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxyspiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one
  • Humantenmine
  • Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-9′-hydroxy-1-methoxy-, [3′R-(3′α,3′aβ,6′α,7′α,8′aβ)]-
  • 4,20-Dehydrogelsedine
  • Kumantenmine
  • (-)-Gelsenicine

Work with Gelsenicine

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

Elsewhere

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