N-[(10R)-14-({[(1R,4aS)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}amino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 187100
• Molecular Formular: C38H46N2O5
• Molecular Mass: 610.78224
• Monoisotopic Mass: 610.34067258
• SMILES: c12c(cc(=O)c(cc2)NC[C@]2(C3[C@@](c4c(CC3)cccc4)(CCC2)C)C)[C@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NC[C@]1(C)CCC[C@]2(C1CCc1c2cccc1)C)NC(=O)C
• InChI: InChI=1S/C38H46N2O5/c1-23(41)40-29-15-12-25-20-32(43-4)35(44-5)36(45-6)34(25)26-14-16-30(31(42)21-27(26)29)39-22-37(2)18-9-19-38(3)28-11-8-7-10-24(28)13-17-33(37)38/h7-8,10-11,14,16,20-21,29,33H,9,12-13,15,17-19,22H2,1-6H3,(H,39,42)(H,40,41)/t29-,33?,37+,38-/m1/s1
• InChIKey: JDOOPICMZPVIRC-KJVHSMSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10R)-14-({[(1R,4aS)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}amino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10R)-14-({[(1R,4aS)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}amino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164243010
• PubChem CID: 16396735

CALCULATED PROPERTIES

• Acid pKa: 15.143002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.6743245
• LogD (pH = 7.4): 5.6941705
• Log P: 5.6944294
• Molar Refractivity: 180.1059 cm^3
• Polarizability: 68.5279 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds