4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 217514
• Molecular Formular: C36H50N2O8
• Molecular Mass: 638.7908
• Monoisotopic Mass: 638.35671657
• SMILES: C12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)(CCC12)O)/C=N/Cc1cnccc1)C)O
• Canonical SMILES: COC1CC(OC2CC[C@]3(C(C2)(O)CCC2[C@@H]3CC[C@]3(C2(O)CC[C@H]3C2=CC(=O)OC2)C)/C=N/Cc2cccnc2)OC(C1O)C
• InChI: InChI=1S/C36H50N2O8/c1-22-32(40)29(43-3)16-31(45-22)46-25-6-11-34(21-38-19-23-5-4-14-37-18-23)27-7-10-33(2)26(24-15-30(39)44-20-24)9-13-36(33,42)28(27)8-12-35(34,41)17-25/h4-5,14-15,18,21-22,25-29,31-32,40-42H,6-13,16-17,19-20H2,1-3H3/b38-21+/t22?,25?,26-,27-,28?,29?,31?,32?,33+,34-,35?,36?/m0/s1
• InChIKey: RHESVOZCQUDOQI-XBZHBJERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-2-[(1E)-[(pyridin-3-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,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-2-[(1E)-[(pyridin-3-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: 164273424
• PubChem CID: 16407527

CALCULATED PROPERTIES

• Acid pKa: 7.225634
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.6231784
• LogD (pH = 7.4): 1.9825555
• Log P: 2.1487136
• Molar Refractivity: 169.4365 cm^3
• Polarizability: 67.37872 Å^3
• Polar Surface Area: 139.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds