(2R,3R)-2-(7-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-7-oxoheptyl)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 189445
• Molecular Formular: C40H58N2O3
• Molecular Mass: 614.90012
• Monoisotopic Mass: 614.44474373
• SMILES: c12n3c4c(c1CCCC2N(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)CC3)cc(cc4)C1CCCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1)O
• InChI: InChI=1S/C40H58N2O3/c1-2-3-7-15-32(43)23-20-30-22-25-38(44)33(30)16-10-4-5-11-19-39(45)41-26-27-42-36-24-21-31(29-13-8-6-9-14-29)28-35(36)34-17-12-18-37(41)40(34)42/h20-21,23-24,28-30,32-33,37,43H,2-19,22,25-27H2,1H3/b23-20+/t30-,32-,33+,37?/m0/s1
• InChIKey: WRWFLDJHLRERQU-UNWVFXKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(7-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-7-oxoheptyl)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-(7-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-7-oxoheptyl)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164245355
• PubChem CID: 16397326

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.279626
• LogD (pH = 7.4): 9.279628
• Log P: 9.279628
• Molar Refractivity: 185.3733 cm^3
• Polarizability: 73.08772 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds