4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208746
• Molecular Formular: C29H38N2O5
• Molecular Mass: 494.62242
• Monoisotopic Mass: 494.27807233
• 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/Cc1cnccc1)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/Cc1cccnc1)CC[C@@H](C2)O)O)O
• InChI: InChI=1S/C29H38N2O5/c1-26-8-5-23-24(29(26,35)11-7-22(26)20-13-25(33)36-17-20)6-10-28(34)14-21(32)4-9-27(23,28)18-31-16-19-3-2-12-30-15-19/h2-3,12-13,15,18,21-24,32,34-35H,4-11,14,16-17H2,1H3/b31-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: FITFJYXJRDHVFM-RMEOXMKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[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-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164264656
• PubChem CID: 16402406

CALCULATED PROPERTIES

• Acid pKa: 7.2424245
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6752705
• LogD (pH = 7.4): 1.1521018
• Log P: 1.3047272
• Molar Refractivity: 135.3264 cm^3
• Polarizability: 53.104633 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds