2-[(2S,7S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 183846
• Molecular Formular: C24H34O5
• Molecular Mass: 402.52376
• Monoisotopic Mass: 402.24062419
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2([C@H](CC(=O)CC2)CC3)C)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2(C1C[C@H]([C@]2(O)C(=O)COC(=O)C)C)C)C
• InChI: InChI=1S/C24H34O5/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/h8,14,16,18,20,28H,5-7,9-13H2,1-4H3/t14-,16+,18-,20?,22+,23+,24+/m1/s1
• InChIKey: HSXGGWBAANDFDP-PTDSCJRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,7S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,7S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164239756
• PubChem CID: 16395810

CALCULATED PROPERTIES

• Acid pKa: 12.463587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0302842
• LogD (pH = 7.4): 3.0302806
• Log P: 3.0302844
• Molar Refractivity: 109.4539 cm^3
• Polarizability: 43.32088 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds