2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-phenylethyl)carbamoyl]propanoate

• ChemBase ID: 210042
• Molecular Formular: C33H43NO7
• Molecular Mass: 565.69702
• Monoisotopic Mass: 565.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(c3ccccc3)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,17,20,24-26,30,36,40H,9-16,18-19H2,1-3H3,(H,34,38)/t20?,24-,25-,26-,30+,31-,32-,33-/m0/s1
• InChIKey: RYCRVRSGYQZCDH-QESPMDMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-phenylethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-[(1-phenylethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265952
• PubChem CID: 16403085

CALCULATED PROPERTIES

• Acid pKa: 12.608634
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.098936
• LogD (pH = 7.4): 3.0989335
• Log P: 3.098936
• Molar Refractivity: 153.1951 cm^3
• Polarizability: 60.27622 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds