4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-4-ylmethyl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208096
• Molecular Formular: C35H48N2O8
• Molecular Mass: 624.76422
• Monoisotopic Mass: 624.34106651
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/Cc1ccncc1)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(/C=N/Cc1ccncc1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C35H48N2O8/c1-21-31(40)28(38)16-30(44-21)45-24-3-10-33(20-37-18-22-7-13-36-14-8-22)26-4-9-32(2)25(23-15-29(39)43-19-23)6-12-35(32,42)27(26)5-11-34(33,41)17-24/h7-8,13-15,20-21,24-28,30-31,38,40-42H,3-6,9-12,16-19H2,1-2H3/b37-20+/t21?,24-,25+,26-,27+,28?,30?,31?,32+,33-,34-,35-/m0/s1
• InChIKey: INXTZNZYPHZPHA-PDAAHLLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-4-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,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-4-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: 164264006
• PubChem CID: 16402083

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3361553
• Log P: 1.4979459
• Molar Refractivity: 164.6853 cm^3
• Polarizability: 65.47252 Å^3
• Polar Surface Area: 150.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 7.2308946
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.90675837

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds