4-[(2S,5S,7S,10R,11S,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 204773
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@@H](CC[C@@H]12)C[C@H](CC3)O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18?,19+,21-,22+,23-/m0/s1
• InChIKey: XZTUSOXSLKTKJQ-QCAWYUENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,5S,7S,10R,11S,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2S,5S,7S,10R,11S,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164260683
• PubChem CID: 16401209

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0584373
• LogD (pH = 7.4): 2.645005
• Log P: 3.0673547
• Molar Refractivity: 103.6406 cm^3
• Polarizability: 41.212856 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds