(1S,10R,11S,14R,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,12-tetraen-14-yl acetate

• ChemBase ID: 166293
• Molecular Formular: C27H30O3
• Molecular Mass: 402.5253
• Monoisotopic Mass: 402.21949482
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](C=C2)OC(=O)C)C)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1C=C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C27H30O3/c1-18(28)30-26-13-12-25-24-10-8-20-16-21(29-17-19-6-4-3-5-7-19)9-11-22(20)23(24)14-15-27(25,26)2/h3-7,9,11-13,16,23-26H,8,10,14-15,17H2,1-2H3/t23-,24-,25+,26-,27+/m1/s1
• InChIKey: FBNSBVRDAJVLAM-SEFGFODJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14R,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,12-tetraen-14-yl acetate
• IUPAC Traditional name: (1S,10R,11S,14R,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,12-tetraen-14-yl acetate
• Synonyms: (17β)-3-(Phenylmethoxy)-estra-1,3,5(10),15-tetraen-17-ol Acetate; 15,16-Deshydroxy 3-O-Benzyl Estetrol 17-Acetate

Database IDs

• CAS Number: 690996-25-9
• PubChem SID: 162260426
• PubChem CID: 71315673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.85098
• LogD (pH = 7.4): 5.85098
• Log P: 5.85098
• Molar Refractivity: 119.1137 cm^3
• Polarizability: 46.414238 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D290025

Protected Estetrol.