7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase ID: 105744
• Molecular Formular: C18H26O5
• Molecular Mass: 322.39604
• Monoisotopic Mass: 322.17802393
• SMILES: CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1
• Canonical SMILES: OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O
• InChI: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3
• InChIKey: DWTTZBARDOXEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC Traditional name: 7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2-benzoxacyclotetradecin-1-one
• Synonyms: β-ZEARALANOL

Database IDs

• CAS Number: 42422-68-4
• PubChem SID: 162092660
• PubChem CID: 22283

CALCULATED PROPERTIES

• Acid pKa: 8.677322
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4456
• LogD (pH = 7.4): 4.423684
• Log P: 4.4458866
• Molar Refractivity: 88.251 cm^3
• Polarizability: 34.207417 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02193910

(2,4-Dihydroxy-6-[6β,10-dihydroxy-
undecyl]benzoic acid m-lactone)
Purity: 98%

REFERENCES

• Katzenellenbogen, B.S., et al., Endocrinology, 105, 33 (1979).