(1'S,3S,7'R)-6'-ethyl-6-hydroxy-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: 305912
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)C(=N3)CC)C(=O)N(c1c2ccc(c1)O)OC
• Canonical SMILES: CON1c2cc(O)ccc2[C@@]2(C1=O)CC1N=C([C@H]3C[C@@H]2OCC13)CC
• InChI: InChI=1S/C19H22N2O4/c1-3-14-11-7-17-19(8-15(20-14)12(11)9-25-17)13-5-4-10(22)6-16(13)21(24-2)18(19)23/h4-6,11-12,15,17,22H,3,7-9H2,1-2H3/t11-,12?,15?,17+,19+/m1/s1
• InChIKey: ZXUAITOHPKQHGN-NKZRWYIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3S,7'R)-6'-ethyl-6-hydroxy-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-6-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• Synonyms: 11-Hydroxygelsenicine

Database IDs

• CAS Number: 1195760-68-9

CALCULATED PROPERTIES

• Acid pKa: 8.939866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.150522
• LogD (pH = 7.4): 1.6922454
• Log P: 1.7190486
• Molar Refractivity: 90.796 cm^3
• Polarizability: 35.288456 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder