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

• ChemBase ID: 203124
• Molecular Formular: C30H38O4
• Molecular Mass: 462.62032
• Monoisotopic Mass: 462.2770097
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(CCc1ccccc1)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3/t23-,24-,25-,26+,29-,30-/m0/s1
• InChIKey: WPQKMAWYKDSBAX-XLQNIAEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259034
• PubChem CID: 11869565

CALCULATED PROPERTIES

• Acid pKa: 17.184473
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.05139
• LogD (pH = 7.4): 6.05139
• Log P: 6.05139
• Molar Refractivity: 132.8819 cm^3
• Polarizability: 52.280724 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds