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

• ChemBase ID: 207962
• Molecular Formular: C27H41NO6
• Molecular Mass: 475.61754
• Monoisotopic Mass: 475.29338804
• 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(CO)(C)C
• Canonical SMILES: OCC(/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)O)(C)C
• InChI: InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3/b28-15+/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
• InChIKey: UKNMWDWOUPXIEF-RBZGEROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-2-[(1E)-[(1-hydroxy-2-methylpropan-2-yl)imino]methyl]-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)-5,7,11-trihydroxy-2-[(1E)-[(1-hydroxy-2-methylpropan-2-yl)imino]methyl]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164263872
• PubChem CID: 16402007

CALCULATED PROPERTIES

• Acid pKa: 7.2127333
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.45454106
• LogD (pH = 7.4): 0.67094326
• Log P: 0.84784365
• Molar Refractivity: 128.22 cm^3
• Polarizability: 50.577324 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds