4-[(2S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 200548
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(CC(=O)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H32O4/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/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15?,17-,18?,19-,21+,22-,23+/m1/s1
• InChIKey: REJBTXQSIQFRRE-HMIXFDCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256458
• PubChem CID: 16399658

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2659392
• LogD (pH = 7.4): 2.852506
• Log P: 3.2748554
• Molar Refractivity: 102.6125 cm^3
• Polarizability: 40.667744 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds