methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate

• ChemBase ID: 130445
• Molecular Formular: C33H40N2O9
• Molecular Mass: 608.6787
• Monoisotopic Mass: 608.27338087
• SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4cc(cc1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1
• InChIKey: ULBNWNUHGJLQHO-VKMIBBQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate
• IUPAC Traditional name: methoserpidine
• Synonyms: Methoserpidine

Database IDs

• PubChem SID: 162224724
• PubChem CID: 71798
• ATC CODE: C02AA06
• Unique Ingredient Identifier: 8F8C1JQH53
• Wikipedia Title: Methoserpidine

CALCULATED PROPERTIES

• Acid pKa: 16.650627
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.482629
• LogD (pH = 7.4): 3.1430027
• Log P: 3.531496
• Molar Refractivity: 161.4185 cm^3
• Polarizability: 64.29897 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false