(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-trien-14-yl acetate

• ChemBase ID: 209709
• Molecular Formular: C23H28O4
• Molecular Mass: 368.46602
• Monoisotopic Mass: 368.19875938
• SMILES: [C@]12([C@@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)C=C1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: QXTWZEGENLVVRE-KOORYGTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-trien-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-trien-14-yl acetate

Database IDs

• PubChem SID: 164265619
• PubChem CID: 11876390

CALCULATED PROPERTIES

• Acid pKa: 17.829681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4782066
• LogD (pH = 7.4): 3.4782066
• Log P: 3.4782066
• Molar Refractivity: 105.4667 cm^3
• Polarizability: 40.361843 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds