(2S,7S,11R,14S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl pyridine-3-carboxylate

• ChemBase ID: 195038
• Molecular Formular: C29H37NO6
• Molecular Mass: 495.60718
• Monoisotopic Mass: 495.26208791
• SMILES: [C@]12([C@@]([C@H](C3=CC(=O)OC3)CC2)(C(CC2[C@@]3([C@H](CC(OC(=O)c4cnccc4)CC3)CCC12)C)O)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@@H]1CC[C@@]2([C@]1(C)C(O)CC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)c1cccnc1)O
• InChI: InChI=1S/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20?,21-,22?,23?,24?,27-,28-,29+/m0/s1
• InChIKey: HUSLZZQHERKPKL-CWBIZZTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,11R,14S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl pyridine-3-carboxylate
• IUPAC Traditional name: (2S,7S,11R,14S,15S)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164250948
• PubChem CID: 16398482

CALCULATED PROPERTIES

• Acid pKa: 7.15117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.102452
• LogD (pH = 7.4): 2.6719656
• Log P: 3.114171
• Molar Refractivity: 132.8212 cm^3
• Polarizability: 52.51328 Å^3
• Polar Surface Area: 105.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds