2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(2-methylpropyl)carbamoyl]propanoate

• ChemBase ID: 209641
• Molecular Formular: C29H43NO7
• Molecular Mass: 517.65422
• Monoisotopic Mass: 517.30395272
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO7/c1-17(2)15-30-24(34)7-8-25(35)37-16-23(33)29(36)12-10-21-20-6-5-18-13-19(31)9-11-27(18,3)26(20)22(32)14-28(21,29)4/h13,17,20-22,26,32,36H,5-12,14-16H2,1-4H3,(H,30,34)/t20-,21-,22-,26+,27-,28-,29-/m0/s1
• InChIKey: KOSXVWULRPOZFV-MWRQVSSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-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-[(2-methylpropyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-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-[(2-methylpropyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265551
• PubChem CID: 16402880

CALCULATED PROPERTIES

• Acid pKa: 12.609326
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2021909
• LogD (pH = 7.4): 2.2021885
• Log P: 2.202191
• Molar Refractivity: 137.9079 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