(2S,10R,13Z,15S)-2,15-dimethyl-13-(phenylmethylidene)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 203258
• Molecular Formular: C26H34O
• Molecular Mass: 362.54756
• Monoisotopic Mass: 362.26096571
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC3)CCCC4)C)CC2)C/C(=C/c2ccccc2)/C1=O)C
• Canonical SMILES: O=C1/C(=C\c2ccccc2)/CC2[C@]1(C)CCC1[C@H]2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16-/t20?,21-,22?,23?,25+,26+/m1/s1
• InChIKey: BXEKJWVUCNPPSL-HQDBBZQASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259168
• PubChem CID: 16400632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.20845
• LogD (pH = 7.4): 7.20845
• Log P: 7.20845
• Molar Refractivity: 112.2858 cm^3
• Polarizability: 44.21019 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds