2-[(1S,2R,10S,11S,14R,15S)-14,17-bis(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 209364
• Molecular Formular: C27H36O8
• Molecular Mass: 488.56994
• Monoisotopic Mass: 488.24101811
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@]2(OC(=O)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3/t20-,21-,22?,24+,25-,26-,27-/m0/s1
• InChIKey: RDTYFNDRVBLKAX-GPIXWBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S)-14,17-bis(acetyloxy)-2,15-dimethyl-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,10S,11S,14R,15S)-14,17-bis(acetyloxy)-2,15-dimethyl-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: 164265274
• PubChem CID: 16402736

CALCULATED PROPERTIES

• Acid pKa: 15.599286
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5985427
• LogD (pH = 7.4): 2.5985427
• Log P: 2.5985427
• Molar Refractivity: 124.8545 cm^3
• Polarizability: 49.82957 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds