(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate

• ChemBase ID: 208384
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: [C@]12([C@@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(OC(=O)CC)C(=O)C)C
• Canonical SMILES: CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C
• InChI: InChI=1S/C24H34O4/c1-5-21(27)28-24(15(2)25)13-10-20-18-7-6-16-14-17(26)8-11-22(16,3)19(18)9-12-23(20,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20+,22+,23+,24+/m1/s1
• InChIKey: FOEWOVDSUXQZCV-NSWVHSCQSA-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]heptadec-6-en-14-yl propanoate
• 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]heptadec-6-en-14-yl propanoate

Database IDs

• PubChem SID: 164264294
• PubChem CID: 247938

CALCULATED PROPERTIES

• Acid pKa: 17.806976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5428405
• LogD (pH = 7.4): 4.5428405
• Log P: 4.5428405
• Molar Refractivity: 107.8837 cm^3
• Polarizability: 42.687153 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds