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

• ChemBase ID: 184138
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• 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)CO)C)O
• Canonical SMILES: OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18?,19-,21-,22-,23+/m1/s1
• InChIKey: CDMVQQAHEQVSMF-LHUTUEIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240048
• PubChem CID: 16395894

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.777666
• LogD (pH = 7.4): 1.364234
• Log P: 1.7865834
• Molar Refractivity: 105.4153 cm^3
• Polarizability: 41.84968 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds