(1S,10R,11S,15S)-14-iodo-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,13-tetraene

• ChemBase ID: 171678
• Molecular Formular: C19H23IO
• Molecular Mass: 394.28979
• Monoisotopic Mass: 394.07936336
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=CC2)I)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2I)C
• InChI: InChI=1S/C19H23IO/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,8,11,15-17H,3,5,7,9-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
• InChIKey: UPLFZZINEVIMGH-VXNCWWDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-14-iodo-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,13-tetraene
• IUPAC Traditional name: (1S,10R,11S,15S)-14-iodo-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,13-tetraene
• Synonyms: 17-Iodo-3-methoxy-estra-1,3,5(10),16-tetraene; 17-Iodo-3-O-methyl Estratetraenol

Database IDs

• CAS Number: 105644-55-1
• PubChem SID: 164227588
• PubChem CID: 11440796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3219476
• LogD (pH = 7.4): 5.3219476
• Log P: 5.3219476
• Molar Refractivity: 97.262 cm^3
• Polarizability: 37.200405 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I708420

17-Epiestriol intermediate.

REFERENCES

• Szarka, Z., et al.: Steroids, 67, 581 (2002)