2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(2-phenylethyl)carbamoyl]propanoate

• ChemBase ID: 210898
• Molecular Formular: C33H43NO6
• Molecular Mass: 549.69762
• Monoisotopic Mass: 549.3090381
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H43NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h3-7,20,25-27,39H,8-19,21H2,1-2H3,(H,34,37)/t25-,26+,27+,31+,32+,33+/m1/s1
• InChIKey: SQZLURXSKWOJNM-MXCDKWNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266808
• PubChem CID: 16403545

CALCULATED PROPERTIES

• Acid pKa: 12.616088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.279787
• LogD (pH = 7.4): 4.2797847
• Log P: 4.279787
• Molar Refractivity: 151.9388 cm^3
• Polarizability: 59.64227 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