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

• ChemBase ID: 161413
• Molecular Formular: C32H34O4
• Molecular Mass: 482.60996
• Monoisotopic Mass: 482.24570957
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)OC(=O)c1ccccc1)O)C)OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C32H34O4/c1-32-17-16-26-25-15-13-24(35-20-21-8-4-2-5-9-21)18-23(25)12-14-27(26)28(32)19-29(30(32)33)36-31(34)22-10-6-3-7-11-22/h2-11,13,15,18,26-30,33H,12,14,16-17,19-20H2,1H3/t26-,27-,28+,29+,30+,32+/m1/s1
• InChIKey: DRFRYFTUEIVIQI-LKVABKQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13S,14R,15S)-5-(benzyloxy)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl benzoate
• IUPAC Traditional name: (1S,10R,11S,13S,14R,15S)-5-(benzyloxy)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl benzoate
• Synonyms: (16β,17β)- 3-(Phenylmethoxy)estra-1,3,5(10)-triene-16,17-diol 16-Benzoate; 3-O-Benzyl-16-O-benzoyl 16-Epiestriol

Database IDs

• CAS Number: 1315629-96-9
• PubChem SID: 162255548
• PubChem CID: 71313772

CALCULATED PROPERTIES

• Acid pKa: 13.73016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.036265
• LogD (pH = 7.4): 7.0362644
• Log P: 7.036265
• Molar Refractivity: 140.1831 cm^3
• Polarizability: 54.996014 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B231000

Protected 16-Epiestriol.