2-[(2S,10S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),6,13-trien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 182865
• Molecular Formular: C23H28O4
• Molecular Mass: 368.46602
• Monoisotopic Mass: 368.19875938
• SMILES: C12=CC[C@@]3(C(=CCC3[C@@H]2CCC2=CC(=O)CC[C@]12C)C(=O)COC(=O)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CCC2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18?,22-,23-/m0/s1
• InChIKey: ZBULDJKFUGQBQC-OONSCBDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,10S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6,13-trien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,10S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6,13-trien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164238775
• PubChem CID: 16395550

CALCULATED PROPERTIES

• Acid pKa: 17.412628
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.21729
• LogD (pH = 7.4): 3.21729
• Log P: 3.21729
• Molar Refractivity: 105.2849 cm^3
• Polarizability: 40.361843 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds