(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 209787
• Molecular Formular: C33H43NO7
• Molecular Mass: 565.69702
• Monoisotopic Mass: 565.30395272
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)CCC(=O)NC(C(=O)OC)Cc1ccc(cc1)O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO7/c1-32-16-14-23(36)19-21(32)6-9-24-25-10-11-28(33(25,2)17-15-26(24)32)41-30(38)13-12-29(37)34-27(31(39)40-3)18-20-4-7-22(35)8-5-20/h4-5,7-8,19,24-28,35H,6,9-18H2,1-3H3,(H,34,37)/t24-,25-,26-,27?,28-,32-,33-/m0/s1
• InChIKey: OALMXEBVZQVGQD-MOCULPKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164265697
• PubChem CID: 16402956

CALCULATED PROPERTIES

• Acid pKa: 9.503096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.593505
• LogD (pH = 7.4): 4.590156
• Log P: 4.5935473
• Molar Refractivity: 153.141 cm^3
• Polarizability: 60.33395 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds