(1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 192969
• Molecular Formular: C24H36N2O2S2
• Molecular Mass: 448.68484
• Monoisotopic Mass: 448.2218204
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCSSCCN/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCSSCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C24H36N2O2S2/c1-13(19-17(27)11-15-21(19)23(15,3)4)25-7-9-29-30-10-8-26-14(2)20-18(28)12-16-22(20)24(16,5)6/h15-16,21-22,25-26H,7-12H2,1-6H3/b19-13+,20-14+/t15-,16-,21-,22-/m1/s1
• InChIKey: SZFRXFHQDNKSIE-LRJKJTCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164248879
• PubChem CID: 16397967

CALCULATED PROPERTIES

• Acid pKa: 19.274296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4511383
• LogD (pH = 7.4): 2.5469995
• Log P: 2.5482934
• Molar Refractivity: 131.3162 cm^3
• Polarizability: 50.117172 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds