(1S,2S,7R,10R,11S,13Z,15S)-2,15-dimethyl-13-[(4-nitrophenyl)methylidene]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 210538
• Molecular Formular: C26H33NO3
• Molecular Mass: 407.54512
• Monoisotopic Mass: 407.24604392
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)CCCC4)C)CC2)C/C(=C/c2ccc([N+](=O)[O-])cc2)/C1=O)C
• Canonical SMILES: O=C1/C(=C\c2ccc(cc2)[N+](=O)[O-])/C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C26H33NO3/c1-25-13-4-3-5-19(25)8-11-21-22(25)12-14-26(2)23(21)16-18(24(26)28)15-17-6-9-20(10-7-17)27(29)30/h6-7,9-10,15,19,21-23H,3-5,8,11-14,16H2,1-2H3/b18-15-/t19-,21-,22+,23+,25+,26+/m1/s1
• InChIKey: KPMMIZLQECJQJE-DNBHPTKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10R,11S,13Z,15S)-2,15-dimethyl-13-[(4-nitrophenyl)methylidene]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (1S,2S,7R,10R,11S,13Z,15S)-2,15-dimethyl-13-[(4-nitrophenyl)methylidene]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one

Database IDs

• PubChem SID: 164266448
• PubChem CID: 11876483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1484337
• LogD (pH = 7.4): 7.1484337
• Log P: 7.1484337
• Molar Refractivity: 119.6105 cm^3
• Polarizability: 46.00322 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds