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-[(pyridin-3-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 209184
• Molecular Formular: C31H40N2O7
• Molecular Mass: 552.6585
• Monoisotopic Mass: 552.28355163
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3cnccc3)(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: O=C(NCc1cccnc1)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
• InChI: InChI=1S/C31H40N2O7/c1-29-11-9-21(34)14-20(29)5-6-22-23-10-12-31(39,30(23,2)15-24(35)28(22)29)25(36)18-40-27(38)8-7-26(37)33-17-19-4-3-13-32-16-19/h3-4,13-14,16,22-24,28,35,39H,5-12,15,17-18H2,1-2H3,(H,33,37)/t22-,23-,24-,28+,29-,30-,31-/m0/s1
• InChIKey: OSYJQPDGJSDHNJ-QBRHEHFTSA-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-[(pyridin-3-ylmethyl)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-[(pyridin-3-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164265094
• PubChem CID: 16402646

CALCULATED PROPERTIES

• Acid pKa: 12.607445
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3921494
• LogD (pH = 7.4): 1.4636723
• Log P: 1.4646888
• Molar Refractivity: 146.6194 cm^3
• Polarizability: 57.56395 Å^3
• Polar Surface Area: 142.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds