2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 210063
• Molecular Formular: C28H36O8
• Molecular Mass: 500.58064
• Monoisotopic Mass: 500.24101811
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2[C@@H]1[C@H](C[C@@]1([C@@](C(=O)COC(=O)C)(CC[C@@H]21)OC(=O)C)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1[C@H](C3)C)CC[C@]2(OC(=O)C)C(=O)COC(=O)C
• InChI: InChI=1S/C28H36O8/c1-15-11-20-21-8-10-28(36-18(4)31,24(33)14-34-16(2)29)27(21,6)13-23(35-17(3)30)25(20)26(5)9-7-19(32)12-22(15)26/h7,9,12,15,20-21,23,25H,8,10-11,13-14H2,1-6H3/t15-,20-,21-,23-,25+,26-,27-,28-/m0/s1
• InChIKey: STOWYJGBGWNMTK-CJKCUMSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-bis(acetyloxy)-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265973
• PubChem CID: 16403097

CALCULATED PROPERTIES

• Acid pKa: 15.599369
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8833852
• LogD (pH = 7.4): 2.8833852
• Log P: 2.8833852
• Molar Refractivity: 130.4964 cm^3
• Polarizability: 51.414192 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds