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

• ChemBase ID: 209774
• Molecular Formular: C30H46N2O5
• Molecular Mass: 514.69664
• Monoisotopic Mass: 514.34067258
• 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/CCN1CCCCC1)C)O
• 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/CCN1CCCCC1
• InChI: InChI=1S/C30H46N2O5/c1-27-9-6-24-25(30(27,36)12-8-23(27)21-17-26(34)37-19-21)7-11-29(35)18-22(33)5-10-28(24,29)20-31-13-16-32-14-3-2-4-15-32/h17,20,22-25,33,35-36H,2-16,18-19H2,1H3/b31-20+/t22-,23+,24-,25+,27+,28-,29-,30-/m0/s1
• InChIKey: SAOIEZMVCXDDFC-CPXDYVAVSA-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)-{[2-(piperidin-1-yl)ethyl]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)-{[2-(piperidin-1-yl)ethyl]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: 164265684
• PubChem CID: 16402949

CALCULATED PROPERTIES

• Acid pKa: 7.1981874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6620907
• LogD (pH = 7.4): 0.28760535
• Log P: 0.3812946
• Molar Refractivity: 143.0318 cm^3
• Polarizability: 56.25627 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds