(1'S,3S,7'R)-6'-ethyl-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.04,8]undecan]-5'-en-2-one

• ChemBase ID: 303954
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)C(=N3)CC)C(=O)N(c1c2cccc1)OC
• Canonical SMILES: CON1c2ccccc2[C@@]2(C1=O)CC1N=C([C@H]3C[C@@H]2OCC13)CC
• 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
• InChIKey: BIGABVPVCRHEES-NKZRWYIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3S,7'R)-6'-ethyl-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• IUPAC Traditional name: (1'S,3S,7'R)-6'-ethyl-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• Synonyms: Gelsenicine; 4,20-Didehydrogelsedine; Humantenmine

Database IDs

• CAS Number: 82354-38-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3017123
• LogD (pH = 7.4): 1.9998952
• Log P: 2.022614
• Molar Refractivity: 88.8151 cm^3
• Polarizability: 34.65931 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 97.0