(1R,3S,4R,8R,10R,14S)-5-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one hydrochloride

• ChemBase ID: 193206
• Molecular Formular: C26H35ClN2O4
• Molecular Mass: 475.0201
• Monoisotopic Mass: 474.22853529
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1c2c([nH]c1)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCNCC1C(=O)O[C@H]3[C@@H]1[C@@H]1O[C@@]41[C@](C3)(C)CCC[C@@H]4C)c[nH]2.Cl
• InChI: InChI=1S/C26H34N2O4.ClH/c1-15-5-4-9-25(2)12-21-22(23-26(15,25)32-23)19(24(29)31-21)14-27-10-8-16-13-28-20-7-6-17(30-3)11-18(16)20;/h6-7,11,13,15,19,21-23,27-28H,4-5,8-10,12,14H2,1-3H3;1H/t15-,19?,21+,22+,23-,25+,26-;/m0./s1
• InChIKey: ZBPWEKLIZDUSHF-HPIIHTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one hydrochloride
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one hydrochloride

Database IDs

• PubChem SID: 164249116
• PubChem CID: 52993770

CALCULATED PROPERTIES

• Acid pKa: 17.443993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40134057
• LogD (pH = 7.4): 1.2310951
• Log P: 3.6101296
• Molar Refractivity: 120.9443 cm^3
• Polarizability: 49.34312 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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