methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase ID: 306088
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(c(cc2c(c1)c1c([nH]2)[C@]2([C@H]3N(CC1)C[C@@H](C2)C[C@@H]3[C@H](C)O)C(=O)OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]2[C@]3(C[C@H](C1)C[C@@H]2[C@@H](O)C)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-12(26)15-7-13-10-23(22(27)30-4)20-14(5-6-25(11-13)21(15)23)16-8-18(28-2)19(29-3)9-17(16)24-20/h8-9,12-13,15,21,24,26H,5-7,10-11H2,1-4H3/t12-,13+,15+,21-,23+/m0/s1
• InChIKey: RCDVEJINCXVEQG-UNJQAPKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC Traditional name: methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• Synonyms: 19(S)-Hydroxyconopharyngine

Database IDs

• CAS Number: 16790-93-5

CALCULATED PROPERTIES

• Acid pKa: 15.200651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7063258
• LogD (pH = 7.4): 1.059953
• Log P: 1.7804106
• Molar Refractivity: 112.5126 cm^3
• Polarizability: 45.148666 Å^3
• Polar Surface Area: 84.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder