2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 208816
• Molecular Formular: C26H34O6
• Molecular Mass: 442.54456
• Monoisotopic Mass: 442.23553881
• SMILES: C12=CC(=O)CC[C@@]1([C@@H]1[C@H]([C@H]3[C@@]([C@@](C(=O)COC(=O)C)(CC3)OC(=O)C)(CC1)C)CC2=C)C
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=C)C2=CC(=O)CC[C@]12C)C(=O)COC(=O)C
• InChI: InChI=1S/C26H34O6/c1-15-12-19-20(24(4)9-6-18(29)13-22(15)24)7-10-25(5)21(19)8-11-26(25,32-17(3)28)23(30)14-31-16(2)27/h13,19-21H,1,6-12,14H2,2-5H3/t19-,20+,21+,24-,25+,26+/m1/s1
• InChIKey: NDWXMYIKFODOCL-INBGZVBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-8-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264726
• PubChem CID: 12951771

CALCULATED PROPERTIES

• Acid pKa: 15.600606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4055552
• LogD (pH = 7.4): 3.4055552
• Log P: 3.4055552
• Molar Refractivity: 118.4366 cm^3
• Polarizability: 46.91837 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds