(13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 185161
• Molecular Formular: C24H28O7
• Molecular Mass: 428.47492
• Monoisotopic Mass: 428.18350324
• SMILES: [C@@]12(C(C3C(c4c(C(=O)C3)cc(OC(=O)C)cc4)CC2)C[C@H](C1OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)C(=O)CC1C2CC[C@]2(C1C[C@H](C2OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C24H28O7/c1-12(25)29-15-5-6-16-17-7-8-24(4)20(18(17)10-21(28)19(16)9-15)11-22(30-13(2)26)23(24)31-14(3)27/h5-6,9,17-18,20,22-23H,7-8,10-11H2,1-4H3/t17?,18?,20?,22-,23?,24+/m1/s1
• InChIKey: YKXHUDXDHCUGIF-UNKQLQNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC Traditional name: (13R,15S)-5,13-bis(acetyloxy)-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

Database IDs

• PubChem SID: 164241071
• PubChem CID: 16396197

CALCULATED PROPERTIES

• Acid pKa: 16.37686
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3192995
• LogD (pH = 7.4): 2.3192995
• Log P: 2.3192995
• Molar Refractivity: 109.5072 cm^3
• Polarizability: 43.676273 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds