4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[4-(furan-2-yl)butan-2-yl]imino}methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 210952
• Molecular Formular: C31H43NO6
• Molecular Mass: 525.67622
• Monoisotopic Mass: 525.3090381
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)/C=N/C(CCc1occc1)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/C(CCc1ccco1)C
• InChI: InChI=1S/C31H43NO6/c1-20(5-6-23-4-3-15-37-23)32-19-29-12-7-22(33)17-30(29,35)13-9-26-25(29)8-11-28(2)24(10-14-31(26,28)36)21-16-27(34)38-18-21/h3-4,15-16,19-20,22,24-26,33,35-36H,5-14,17-18H2,1-2H3/b32-19+/t20?,22-,24+,25-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: HYOVTNBCVIWXTH-KJCVIEBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[4-(furan-2-yl)butan-2-yl]imino}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: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[4-(furan-2-yl)butan-2-yl]imino}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: 164266862
• PubChem CID: 16403575

CALCULATED PROPERTIES

• Acid pKa: 7.3871446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4030682
• LogD (pH = 7.4): 2.3264537
• Log P: 2.3826265
• Molar Refractivity: 143.803 cm^3
• Polarizability: 56.32869 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds