2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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: 210464
• Molecular Formular: C36H45NO9
• Molecular Mass: 635.7438
• Monoisotopic Mass: 635.30943203
• 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)OC(=O)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C36H45NO9/c1-22(38)46-36(19-16-28-26-11-10-24-20-25(39)14-17-34(24,2)27(26)15-18-35(28,36)3)29(40)21-45-31(42)13-12-30(41)37-32(33(43)44-4)23-8-6-5-7-9-23/h5-9,20,26-28,32H,10-19,21H2,1-4H3,(H,37,41)/t26-,27+,28+,32?,34+,35+,36+/m1/s1
• InChIKey: IXSDSZNQCWGEKV-KBBTWSAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-(acetyloxy)-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: 164266374
• PubChem CID: 16403304

CALCULATED PROPERTIES

• Acid pKa: 11.590869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2680845
• LogD (pH = 7.4): 4.26806
• Log P: 4.268085
• Molar Refractivity: 166.9343 cm^3
• Polarizability: 66.12745 Å^3
• Polar Surface Area: 142.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds