2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(butan-2-yl)carbamoyl]propanoate

• ChemBase ID: 214991
• Molecular Formular: C29H43NO7
• Molecular Mass: 517.65422
• Monoisotopic Mass: 517.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO7/c1-5-17(2)30-24(34)8-9-25(35)37-16-23(33)29(36)13-11-21-20-7-6-18-14-19(31)10-12-27(18,3)26(20)22(32)15-28(21,29)4/h14,17,20-22,26,32,36H,5-13,15-16H2,1-4H3,(H,30,34)/t17?,20?,21?,22?,26?,27-,28-,29-/m0/s1
• InChIKey: MIJFYFCMXLDURB-RGMUUXRDSA-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]heptadec-6-en-14-yl]-2-oxoethyl 3-[(butan-2-yl)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]heptadec-6-en-14-yl]-2-oxoethyl 3-[(sec-butyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164270901
• PubChem CID: 16405648

CALCULATED PROPERTIES

• Acid pKa: 12.60909
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2537932
• LogD (pH = 7.4): 2.2537906
• Log P: 2.2537935
• Molar Refractivity: 137.8551 cm^3
• Polarizability: 54.394722 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds