5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 185440
• Molecular Formular: C35H57NO5
• Molecular Mass: 571.83078
• Monoisotopic Mass: 571.42367393
• SMILES: C12([C@@]([C@H](C3OC(=O)C=C3)CC2)(CC[C@@H]2[C@@]3(C(CC(CC3)O)(CCC12)O)/C=N/CCCCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCCCC/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1C=CC(=O)O1)C)O
• InChI: InChI=1S/C35H57NO5/c1-3-4-5-6-7-8-9-10-11-12-23-36-25-33-20-15-26(37)24-34(33,39)21-17-28-27(33)16-19-32(2)29(18-22-35(28,32)40)30-13-14-31(38)41-30/h13-14,25-30,37,39-40H,3-12,15-24H2,1-2H3/b36-25+/t26?,27-,28?,29-,30?,32+,33-,34?,35?/m0/s1
• InChIKey: FQJYFXFWPUOPTA-SPTRMIEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164241350
• PubChem CID: 16396290

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.182741
• LogD (pH = 7.4): 5.6640525
• Log P: 5.615259
• Molar Refractivity: 163.5351 cm^3
• Polarizability: 64.65507 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 7.329963
• H Acceptors: 5
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds