4-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-phenylbutanoic acid

• ChemBase ID: 210767
• Molecular Formular: C33H43NO6
• Molecular Mass: 549.69762
• Monoisotopic Mass: 549.3090381
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCC(CC(=O)O)c1ccccc1)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)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C33H43NO6/c1-32-16-14-24(35)19-23(32)8-9-25-26-10-11-28(33(26,2)17-15-27(25)32)40-31(39)13-12-29(36)34-20-22(18-30(37)38)21-6-4-3-5-7-21/h3-7,19,22,25-28H,8-18,20H2,1-2H3,(H,34,36)(H,37,38)/t22?,25-,26-,27-,28?,32-,33-/m0/s1
• InChIKey: CATZXTDLBUPYIP-VAHNFRFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(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]oxy}-4-oxobutanamido)-3-phenylbutanoic acid
• IUPAC Traditional name: 4-(4-{[(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]oxy}-4-oxobutanamido)-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164266677
• PubChem CID: 16403478

CALCULATED PROPERTIES

• Acid pKa: 4.240375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2700257
• LogD (pH = 7.4): 1.544995
• Log P: 4.550579
• Molar Refractivity: 151.2991 cm^3
• Polarizability: 59.46231 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds