methyl 4-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]benzoate

• ChemBase ID: 225230
• Molecular Formular: C32H47NO6
• Molecular Mass: 541.71868
• Monoisotopic Mass: 541.34033823
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H47NO6/c1-18(5-12-28(37)33-21-8-6-19(7-9-21)30(38)39-4)23-10-11-24-29-25(17-27(36)32(23,24)3)31(2)14-13-22(34)15-20(31)16-26(29)35/h6-9,18,20,22-27,29,34-36H,5,10-17H2,1-4H3,(H,33,37)/t18-,20+,22-,23-,24+,25+,26-,27+,29+,31+,32-/m1/s1
• InChIKey: BMJUCCRDGCHIRL-FUTHKPMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]benzoate
• IUPAC Traditional name: methyl 4-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]benzoate

Database IDs

• PubChem SID: 164281140
• PubChem CID: 56723772

CALCULATED PROPERTIES

• Acid pKa: 13.430384
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.920273
• LogD (pH = 7.4): 3.9202728
• Log P: 3.9202733
• Molar Refractivity: 151.0919 cm^3
• Polarizability: 59.09622 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds