(3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 193331
• Molecular Formular: C26H35ClN2O3
• Molecular Mass: 459.0207
• Monoisotopic Mass: 458.23362067
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1c2c([nH]c1)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCNCC1C(=O)O[C@H]3[C@@H]1CC1C(=C)CCC[C@@]1(C3)C)c[nH]2.Cl
• InChI: InChI=1S/C26H34N2O3.ClH/c1-16-5-4-9-26(2)13-24-20(12-22(16)26)21(25(29)31-24)15-27-10-8-17-14-28-23-7-6-18(30-3)11-19(17)23;/h6-7,11,14,20-22,24,27-28H,1,4-5,8-10,12-13,15H2,2-3H3;1H/t20-,21?,22?,24-,26-;/m1./s1
• InChIKey: SOZPUIULAGOEHQ-XGWJCMDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one hydrochloride

Database IDs

• PubChem SID: 164249241
• PubChem CID: 52993776

CALCULATED PROPERTIES

• Acid pKa: 17.443993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0063765
• LogD (pH = 7.4): 1.8328347
• Log P: 4.215473
• Molar Refractivity: 121.5181 cm^3
• Polarizability: 49.15794 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds