(1S,10S,11S,15R)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,13-tetraen-5-ol

• ChemBase ID: 127309
• Molecular Formular: C18H22O
• Molecular Mass: 254.36668
• Monoisotopic Mass: 254.16706532
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCc1c3ccc(c1)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C
• InChI: InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
• InChIKey: CRMOMCHYBNOFIV-BDXSIMOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S,11S,15R)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,13-tetraen-5-ol; (1S,10S,11S,15R)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,13-tetraen-5-ol
• IUPAC Traditional name: estratetraenol
• Synonyms: Estratetraenol; Estra-1,3,5(10)-16-tetraen-3-ol; Compound 742

Database IDs

• CAS Number: 1150-90-9
• PubChem SID: 162221630
• PubChem CID: 101988
• Wikipedia Title: Estratetraenol

CALCULATED PROPERTIES

• Acid pKa: 10.326928
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.614384
• LogD (pH = 7.4): 4.61388
• Log P: 4.614391
• Molar Refractivity: 79.5058 cm^3
• Polarizability: 30.476822 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - E888940

A steroid produced by females having pheromone activities.

REFERENCES

• Kotiyan, P., et al.: J. Pharm. Biomed. Anal., 22, 667 (2000)
• Bensafi, M., et al.: Behaviour. Brain Res., 152, 11 (2000)
• Zhu, B., et al.: Endocrinol., 147, 4132 (2000)
• Bellavance, E., et al.: J. Med. Chem., 52, 7488 (2000)