(1S,10R,11S,12R,13R,14S,15S)-5-(benzyloxy)-12,13-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 161537
• Molecular Formular: C27H32O5
• Molecular Mass: 436.53998
• Monoisotopic Mass: 436.22497412
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)C)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1)O
• InChI: InChI=1S/C27H32O5/c1-16(28)32-26-25(30)24(29)23-22-10-8-18-14-19(31-15-17-6-4-3-5-7-17)9-11-20(18)21(22)12-13-27(23,26)2/h3-7,9,11,14,21-26,29-30H,8,10,12-13,15H2,1-2H3/t21-,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: JPIPMZOEOOUEIG-LHQKFFONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,12R,13R,14S,15S)-5-(benzyloxy)-12,13-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: (1S,10R,11S,12R,13R,14S,15S)-5-(benzyloxy)-12,13-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: (15α,16α,17β)-3-(Phenylmethoxy)-estra-1,3,5(10)-triene-15,16,17-triol 17-Acetate; (15α,16α,17β)-3-(Benzyloxy)-estra-1,3,5(10)-triene-15,16,17-triol 17-Acetate; 3-O-Benzyl Estetrol 17-Acetate

Database IDs

• CAS Number: 690996-24-8
• PubChem SID: 162255672
• PubChem CID: 71313816

CALCULATED PROPERTIES

• Acid pKa: 13.093372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9851403
• LogD (pH = 7.4): 3.9851396
• Log P: 3.9851403
• Molar Refractivity: 120.7971 cm^3
• Polarizability: 47.878857 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B276515

Protected Estetrol.