(3aR,5R,8aR,9aR)-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one hydrochloride

• ChemBase ID: 187990
• Molecular Formular: C26H35ClN2O4
• Molecular Mass: 475.0201
• Monoisotopic Mass: 474.22853529
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCc1c2c([nH]c1)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCNCC1C(=O)O[C@H]3[C@@H]1CC1[C@](C3)(C)CCC[C@]31OC3)c[nH]2.Cl
• InChI: InChI=1S/C26H34N2O4.ClH/c1-25-7-3-8-26(15-31-26)23(25)11-19-20(24(29)32-22(19)12-25)14-27-9-6-16-13-28-21-5-4-17(30-2)10-18(16)21;/h4-5,10,13,19-20,22-23,27-28H,3,6-9,11-12,14-15H2,1-2H3;1H/t19-,20?,22-,23?,25-,26+;/m1./s1
• InChIKey: KUIBBLSNWQAMPD-CFYRORBLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243900
• PubChem CID: 52993565

CALCULATED PROPERTIES

• Acid pKa: 17.443993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15360817
• LogD (pH = 7.4): 0.9800605
• Log P: 3.3627052
• Molar Refractivity: 121.4563 cm^3
• Polarizability: 49.34312 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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