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

• ChemBase ID: 208236
• Molecular Formular: C34H43NO8
• Molecular Mass: 593.70712
• Monoisotopic Mass: 593.29886734
• 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)CC2)O)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C34H43NO8/c1-32-16-13-23(36)19-22(32)9-10-24-25(32)14-17-33(2)26(24)15-18-34(33,41)27(37)20-43-29(39)12-11-28(38)35-30(31(40)42-3)21-7-5-4-6-8-21/h4-8,19,24-26,30,41H,9-18,20H2,1-3H3,(H,35,38)/t24-,25+,26+,30?,32+,33+,34+/m1/s1
• InChIKey: DNIRXAMRUBBHKB-PBXREHIPSA-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-methoxy-2-oxo-1-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-methoxy-2-oxo-1-phenylethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164264146
• PubChem CID: 16402148

CALCULATED PROPERTIES

• Acid pKa: 11.58112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8269594
• LogD (pH = 7.4): 3.8269339
• Log P: 3.8269596
• Molar Refractivity: 157.7828 cm^3
• Polarizability: 62.28182 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds