(1S,2Z,5R)-2-[1-(13-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 189299
• Molecular Formular: C30H46N2O5
• Molecular Mass: 514.69664
• Monoisotopic Mass: 514.34067258
• SMILES: [C@@H]12/C(=C(\N3CCOCCN(/C(=C/4\[C@@H]5C([C@@H]5CC4=O)(C)C)/C)CCOCCOCC3)/C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(\N1CCOCCN(CCOCCOCC1)/C(=C\1/C(=O)C[C@@H]3[C@H]1C3(C)C)/C)/C)C2(C)C
• InChI: InChI=1S/C30H46N2O5/c1-19(25-23(33)17-21-27(25)29(21,3)4)31-7-11-35-12-8-32(10-14-37-16-15-36-13-9-31)20(2)26-24(34)18-22-28(26)30(22,5)6/h21-22,27-28H,7-18H2,1-6H3/b25-19-,26-20-/t21-,22-,27-,28-/m1/s1
• InChIKey: DJFXXLPKTNJYMC-AIFITHCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-[1-(13-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-[1-(13-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164245209
• PubChem CID: 71753126

CALCULATED PROPERTIES

• Acid pKa: 19.18343
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9271547
• LogD (pH = 7.4): 2.3251586
• Log P: 2.3322585
• Molar Refractivity: 147.7237 cm^3
• Polarizability: 56.358517 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds