2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 210689
• Molecular Formular: C31H38N2O7
• Molecular Mass: 550.64262
• Monoisotopic Mass: 550.26790157
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccncc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NCc1ccncc1)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)C=C[C@]12C
• InChI: InChI=1S/C31H38N2O7/c1-29-11-7-21(34)15-20(29)3-4-22-23-8-12-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)6-5-26(37)33-17-19-9-13-32-14-10-19/h7,9-11,13-15,22-24,28,35,39H,3-6,8,12,16-18H2,1-2H3,(H,33,37)/t22-,23-,24-,28+,29-,30-,31-/m0/s1
• InChIKey: XDXIGUCJSZNBRG-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(pyridin-4-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-[(pyridin-4-ylmethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164266599
• PubChem CID: 16403437

CALCULATED PROPERTIES

• Acid pKa: 12.607392
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3528249
• LogD (pH = 7.4): 1.4608885
• Log P: 1.4625123
• Molar Refractivity: 147.7127 cm^3
• Polarizability: 57.31771 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