2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2H-1,3-benzodioxol-4-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 211017
• Molecular Formular: C33H39NO9
• Molecular Mass: 593.66406
• Monoisotopic Mass: 593.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3c4OCOc4ccc3)(CCC1C1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NCc1cccc2c1OCO2)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C33H39NO9/c1-31-12-10-21(35)14-20(31)6-7-22-23-11-13-33(40,32(23,2)15-24(36)29(22)31)26(37)17-41-28(39)9-8-27(38)34-16-19-4-3-5-25-30(19)43-18-42-25/h3-5,10,12,14,22-24,29,36,40H,6-9,11,13,15-18H2,1-2H3,(H,34,38)/t22?,23?,24?,29?,31-,32-,33-/m0/s1
• InChIKey: BLVQLEYJEAAYBR-RBFRBPLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2H-1,3-benzodioxol-4-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(2H-1,3-benzodioxol-4-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164266927
• PubChem CID: 16403610

CALCULATED PROPERTIES

• Acid pKa: 12.606788
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.3034182
• LogD (pH = 7.4): 2.3034155
• Log P: 2.3034182
• Molar Refractivity: 155.6365 cm^3
• Polarizability: 60.71384 Å^3
• Polar Surface Area: 148.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds