methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-5-methoxy-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

• ChemBase ID: 304517
• Molecular Formular: C32H36N2O9
• Molecular Mass: 592.63624
• Monoisotopic Mass: 592.24208074
• SMILES: c1c(cc2c(c1)[C@@]13[C@]4(N2)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3(COC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OC)OC
• Canonical SMILES: COc1ccc2c(c1)N[C@]13[C@]42C[C@H](O1)N1[C@H]3C[C@@H](C4(COC(=O)c2cc(OC)c(c(c2)OC)OC)C(=O)OC)/C(=C\C)/C1
• InChI: InChI=1S/C32H36N2O9/c1-7-17-15-34-25-13-21(17)30(29(36)41-6,16-42-28(35)18-10-23(38-3)27(40-5)24(11-18)39-4)31-14-26(34)43-32(25,31)33-22-12-19(37-2)8-9-20(22)31/h7-12,21,25-26,33H,13-16H2,1-6H3/b17-7-/t21-,25+,26+,30?,31+,32+/m1/s1
• InChIKey: RZNFSKHVXGHGNJ-YBXGCWPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-5-methoxy-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• IUPAC Traditional name: methyl (1R,9S,11S,14E,15R,17S)-14-ethylidene-5-methoxy-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• Synonyms: Rauvoyunine C

Database IDs

• CAS Number: 1211543-01-9

CALCULATED PROPERTIES

• Acid pKa: 11.205792
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 3.4314482
• LogD (pH = 7.4): 3.4912436
• Log P: 3.4921288
• Molar Refractivity: 156.249 cm^3
• Polarizability: 60.50996 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder