4-[(1S,2R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 189215
• Molecular Formular: C35H48N2O8
• Molecular Mass: 624.76422
• Monoisotopic Mass: 624.34106651
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4OC(C(C(C4)O)O)C)CC3)(CCC12)O)/C=N/Cc1ncccc1)C)O
• Canonical SMILES: O=C1OCC(=C1)C1CCC2([C@]1(C)CC[C@H]1C2CCC2([C@]1(/C=N/Cc1ccccn1)CCC(C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C35H48N2O8/c1-21-31(40)28(38)16-30(44-21)45-24-6-11-33(20-36-18-23-5-3-4-14-37-23)26-7-10-32(2)25(22-15-29(39)43-19-22)9-13-35(32,42)27(26)8-12-34(33,41)17-24/h3-5,14-15,20-21,24-28,30-31,38,40-42H,6-13,16-19H2,1-2H3/b36-20+/t21?,24?,25?,26-,27?,28?,30?,31?,32+,33-,34?,35?/m0/s1
• InChIKey: RRWSEHJDPHFVMP-WZQMIALFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-2-ylmethyl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164245125
• PubChem CID: 16397277

CALCULATED PROPERTIES

• Acid pKa: 7.1953797
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.47473
• LogD (pH = 7.4): 1.4395691
• Log P: 1.6798284
• Molar Refractivity: 164.1631 cm^3
• Polarizability: 65.47381 Å^3
• Polar Surface Area: 150.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds