2-[(2S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 205488
• Molecular Formular: C24H30O5
• Molecular Mass: 398.492
• Monoisotopic Mass: 398.20932406
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18-,20?,22+,23+,24+/m1/s1
• InChIKey: AAPZMQVULRVUEU-NPTKBDBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164261398
• PubChem CID: 16401386

CALCULATED PROPERTIES

• Acid pKa: 12.463585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9822733
• LogD (pH = 7.4): 2.9822698
• Log P: 2.9822736
• Molar Refractivity: 111.3739 cm^3
• Polarizability: 42.832466 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds