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

• ChemBase ID: 194030
• Molecular Formular: C34H47NO9
• Molecular Mass: 613.73828
• Monoisotopic Mass: 613.32508209
• 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/Cc1occc1)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/Cc1ccco1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C34H47NO9/c1-20-30(38)27(36)15-29(43-20)44-22-5-10-32(19-35-17-23-4-3-13-41-23)25-6-9-31(2)24(21-14-28(37)42-18-21)8-12-34(31,40)26(25)7-11-33(32,39)16-22/h3-4,13-14,19-20,22,24-27,29-30,36,38-40H,5-12,15-18H2,1-2H3/b35-19+/t20?,22-,24+,25-,26+,27?,29?,30?,31+,32-,33-,34-/m0/s1
• InChIKey: CVCWLTWQKRCGAP-DHKQTGPXSA-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]-2-[(1E)-[(furan-2-ylmethyl)imino]methyl]-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)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(furan-2-ylmethyl)imino]methyl]-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: 164249940
• PubChem CID: 16398226

CALCULATED PROPERTIES

• Acid pKa: 7.1892776
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.8162476
• LogD (pH = 7.4): 1.6397312
• Log P: 1.9470139
• Molar Refractivity: 159.2331 cm^3
• Polarizability: 63.27023 Å^3
• Polar Surface Area: 151.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds