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

• ChemBase ID: 182016
• Molecular Formular: C22H32O6
• Molecular Mass: 392.48588
• Monoisotopic Mass: 392.21988874
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(CC(CC3)O)(CCC12)O)O)C)O
• Canonical SMILES: OC1CC[C@]2(C(C1)(O)CCC1C2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C22H32O6/c1-19-6-3-17-16(4-7-20(25)11-14(23)2-8-22(17,20)27)21(19,26)9-5-15(19)13-10-18(24)28-12-13/h10,14-17,23,25-27H,2-9,11-12H2,1H3/t14?,15?,16?,17?,19-,20?,21?,22+/m1/s1
• InChIKey: ALVUMSOFCVPNTF-CYGPXICKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237926
• PubChem CID: 42648514

CALCULATED PROPERTIES

• Acid pKa: 7.1826353
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.4449516
• LogD (pH = 7.4): 0.031517275
• Log P: 0.45386767
• Molar Refractivity: 102.1011 cm^3
• Polarizability: 40.66392 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Rare Genuine Natural Compounds