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

• ChemBase ID: 210918
• Molecular Formular: C31H41NO5
• Molecular Mass: 507.66094
• Monoisotopic Mass: 507.29847342
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCCc1ccc(cc1)O)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C31H41NO5/c1-30-16-13-23(34)19-21(30)5-8-24-25-9-10-27(31(25,2)17-14-26(24)30)37-29(36)12-11-28(35)32-18-15-20-3-6-22(33)7-4-20/h3-4,6-7,19,24-27,33H,5,8-18H2,1-2H3,(H,32,35)/t24-,25-,26-,27?,30-,31-/m0/s1
• InChIKey: HYPGZTAORBPAHX-VQUKWNLESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266828
• PubChem CID: 16403557

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.757671
• LogD (pH = 7.4): 4.7543335
• Log P: 4.757714
• Molar Refractivity: 142.542 cm^3
• Polarizability: 55.86274 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds