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

• ChemBase ID: 193940
• Molecular Formular: C39H63NO8
• Molecular Mass: 673.91942
• Monoisotopic Mass: 673.45536798
• 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/CCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCC/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C39H63NO8/c1-4-5-6-7-8-9-10-11-20-40-25-37-17-12-28(48-34-22-32(41)35(43)26(2)47-34)23-38(37,44)18-14-31-30(37)13-16-36(3)29(15-19-39(31,36)45)27-21-33(42)46-24-27/h21,25-26,28-32,34-35,41,43-45H,4-20,22-24H2,1-3H3/b40-25+/t26?,28-,29+,30-,31+,32?,34?,35?,36+,37-,38-,39-/m0/s1
• InChIKey: VVPXASQNOLYBCR-PGXHDSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(decylimino)methyl]-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyltetracyclo[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)-2-[(1E)-(decylimino)methyl]-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164249850
• PubChem CID: 16398205

CALCULATED PROPERTIES

• Acid pKa: 7.0063353
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.3085136
• LogD (pH = 7.4): 4.5186477
• Log P: 4.4633107
• Molar Refractivity: 183.7092 cm^3
• Polarizability: 73.32245 Å^3
• Polar Surface Area: 138.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds