4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[(3,5-dimethoxyphenyl)methyl]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: 210838
• Molecular Formular: C32H43NO7
• Molecular Mass: 553.68632
• Monoisotopic Mass: 553.30395272
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/Cc1cc(cc(c1)OC)OC)C)O
• Canonical SMILES: COc1cc(C/N=C/[C@@]23CC[C@@H](C[C@@]3(O)CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O)cc(c1)OC
• InChI: InChI=1S/C32H43NO7/c1-29-8-5-26-27(32(29,37)11-7-25(29)21-14-28(35)40-18-21)6-10-31(36)16-22(34)4-9-30(26,31)19-33-17-20-12-23(38-2)15-24(13-20)39-3/h12-15,19,22,25-27,34,36-37H,4-11,16-18H2,1-3H3/b33-19+/t22-,25+,26-,27+,29+,30-,31-,32-/m0/s1
• InChIKey: LNGKSZJQAFXXSV-MWDUGJQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[(3,5-dimethoxyphenyl)methyl]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)-{[(3,5-dimethoxyphenyl)methyl]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: 164266748
• PubChem CID: 16403514

CALCULATED PROPERTIES

• Acid pKa: 7.242985
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5935144
• LogD (pH = 7.4): 2.0540087
• Log P: 2.2061934
• Molar Refractivity: 150.4097 cm^3
• Polarizability: 59.04923 Å^3
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds