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 pyridine-3-carboxylate

• ChemBase ID: 208851
• Molecular Formular: C27H33NO6
• Molecular Mass: 467.55402
• Monoisotopic Mass: 467.23078778
• SMILES: [C@]12([C@@](C(=O)COC(=O)c3cnccc3)(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=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccnc1)C)C
• InChI: InChI=1S/C27H33NO6/c1-25-9-7-18(29)12-17(25)5-6-19-20-8-10-27(33,26(20,2)13-21(30)23(19)25)22(31)15-34-24(32)16-4-3-11-28-14-16/h3-4,11-12,14,19-21,23,30,33H,5-10,13,15H2,1-2H3/t19-,20-,21-,23+,25-,26-,27-/m0/s1
• InChIKey: WKLRZGYAAPJBIA-KJKDQFDUSA-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 pyridine-3-carboxylate
• 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 pyridine-3-carboxylate

Database IDs

• PubChem SID: 164264761
• PubChem CID: 15680040

CALCULATED PROPERTIES

• Acid pKa: 12.609138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5506635
• LogD (pH = 7.4): 2.5527642
• Log P: 2.5527937
• Molar Refractivity: 125.0651 cm^3
• Polarizability: 48.947582 Å^3
• Polar Surface Area: 113.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds