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

• ChemBase ID: 208887
• Molecular Formular: C31H41NO6
• Molecular Mass: 523.66034
• Monoisotopic Mass: 523.29338804
• 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)NCCc1cc(c(cc1)O)O)C)C
• Canonical SMILES: O=C(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C31H41NO6/c1-30-14-11-21(33)18-20(30)4-5-22-23-6-8-27(31(23,2)15-12-24(22)30)38-29(37)10-9-28(36)32-16-13-19-3-7-25(34)26(35)17-19/h3,7,17-18,22-24,27,34-35H,4-6,8-16H2,1-2H3,(H,32,36)/t22-,23-,24-,27-,30-,31-/m0/s1
• InChIKey: YDMCLXDDLUXFDR-ITDCJWFVSA-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-{[2-(3,4-dihydroxyphenyl)ethyl]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-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164264797
• PubChem CID: 16402482

CALCULATED PROPERTIES

• Acid pKa: 9.2869005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.454078
• LogD (pH = 7.4): 4.4485865
• Log P: 4.454149
• Molar Refractivity: 144.5229 cm^3
• Polarizability: 56.479694 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds