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-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]propanoate

• ChemBase ID: 209937
• Molecular Formular: C34H43NO9
• Molecular Mass: 609.70652
• Monoisotopic Mass: 609.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)c3ccccc3)(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: COC(=O)C(c1ccccc1)NC(=O)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/C34H43NO9/c1-32-15-13-22(36)17-21(32)9-10-23-24-14-16-34(42,33(24,2)18-25(37)29(23)32)26(38)19-44-28(40)12-11-27(39)35-30(31(41)43-3)20-7-5-4-6-8-20/h4-8,17,23-25,29-30,37,42H,9-16,18-19H2,1-3H3,(H,35,39)/t23-,24-,25-,29+,30?,32-,33-,34-/m0/s1
• InChIKey: DISFQMPWWPLXIG-BALCVWFCSA-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-[(2-methoxy-2-oxo-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-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265847
• PubChem CID: 16403034

CALCULATED PROPERTIES

• Acid pKa: 11.580497
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.5181944
• LogD (pH = 7.4): 2.5181692
• Log P: 2.518195
• Molar Refractivity: 159.3753 cm^3
• Polarizability: 62.931076 Å^3
• Polar Surface Area: 156.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds