(1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one

• ChemBase ID: 306014
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3C)C(=O)N(c1c2ccc(c1)O)OC
• Canonical SMILES: CON1c2cc(O)ccc2[C@@]2(C1=O)CC1N(C)C/C(=C\C)/[C@H]3C[C@@H]2OCC13
• InChI: InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+/t14-,15?,18?,19-,21-/m0/s1
• InChIKey: VYZFRSLZSBLYIC-CFRXDJQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^4,^9]dodecane]-2-one
• IUPAC Traditional name: (1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^4,^9]dodecane]-2-one
• Synonyms: 11-Hydroxyhumantenine

Database IDs

• CAS Number: 122590-04-9

CALCULATED PROPERTIES

• Acid pKa: 8.701986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5110064
• LogD (pH = 7.4): 0.045680627
• Log P: 1.067708
• Molar Refractivity: 102.075 cm^3
• Polarizability: 39.505432 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder