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

• ChemBase ID: 188669
• Molecular Formular: C35H50N2O3
• Molecular Mass: 546.7831
• Monoisotopic Mass: 546.38214347
• SMILES: c12n3c4c(c1CCCC2N(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)CC3)cc(cc4)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3C1CCCc3c1c2ccc(c1)C)O
• InChI: InChI=1S/C35H50N2O3/c1-3-4-7-11-27(38)19-17-26-18-21-33(39)28(26)12-8-5-6-9-15-34(40)36-22-23-37-31-20-16-25(2)24-30(31)29-13-10-14-32(36)35(29)37/h16-17,19-20,24,26-28,32,38H,3-15,18,21-23H2,1-2H3/b19-17+/t26-,27-,28+,32?/m0/s1
• InChIKey: ISAFZCXFMHVCKN-UWCBJLQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-(7-{12-methyl-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)cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-(7-{12-methyl-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)cyclopentan-1-one

Database IDs

• PubChem SID: 164244579
• PubChem CID: 16397161

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.678058
• LogD (pH = 7.4): 7.67806
• Log P: 7.6780605
• Molar Refractivity: 164.2229 cm^3
• Polarizability: 64.598885 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds