(1'R,3S,8'S)-2'-ethenyl-1-methoxy-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.02,6.05,11]dodecane]-2-one

• ChemBase ID: 303994
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1ccc2c(c1)[C@]1(C(=O)N2OC)[C@H]2OCC3C4C1C([C@H]3C2)(C=C)CN4C
• Canonical SMILES: CON1c2ccccc2[C@]2(C1=O)[C@H]1OCC3C4C2C([C@H]3C1)(C=C)CN4C
• InChI: InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12?,14-,16+,17?,18?,20?,21+/m1/s1
• InChIKey: SSSCMFCWHWCCEH-NNPRFRLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,3S,8'S)-2'-ethenyl-1-methoxy-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^2,^6.0^5,^1^1]dodecane]-2-one
• IUPAC Traditional name: (1'R,3S,8'S)-2'-ethenyl-1-methoxy-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^2,^6.0^5,^1^1]dodecane]-2-one
• Synonyms: N-Methoxygelsemine; Gelsevirine

Database IDs

• CAS Number: 38990-03-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9639655
• LogD (pH = 7.4): -0.71615577
• Log P: 1.4326901
• Molar Refractivity: 97.2307 cm^3
• Polarizability: 38.163357 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5