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

• ChemBase ID: 208425
• Molecular Formular: C37H51NO9
• Molecular Mass: 653.80214
• Monoisotopic Mass: 653.35638222
• 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/CCc1ccc(cc1)O)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/CCc1ccc(cc1)O)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C37H51NO9/c1-22-33(42)30(40)18-32(46-22)47-26-7-13-35(21-38-16-11-23-3-5-25(39)6-4-23)28-8-12-34(2)27(24-17-31(41)45-20-24)10-15-37(34,44)29(28)9-14-36(35,43)19-26/h3-6,17,21-22,26-30,32-33,39-40,42-44H,7-16,18-20H2,1-2H3/b38-21+/t22?,26-,27+,28-,29+,30?,32?,33?,34+,35-,36-,37-/m0/s1
• InChIKey: QAIUZRCRFCOFHM-UMBPCCGNSA-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]-7,11-dihydroxy-2-[(1E)-{[2-(4-hydroxyphenyl)ethyl]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-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-[(1E)-{[2-(4-hydroxyphenyl)ethyl]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: 164264335
• PubChem CID: 16402242

CALCULATED PROPERTIES

• Acid pKa: 7.4628477
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.3388939
• LogD (pH = 7.4): 2.3780255
• Log P: 2.3952894
• Molar Refractivity: 173.5781 cm^3
• Polarizability: 68.74171 Å^3
• Polar Surface Area: 158.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds