(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one

• ChemBase ID: 128415
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: O=C1C[C@@]2(O)[C@H](O)[C@@H]3[C@H](C2)C(C)(C)[C@@H]2c4ccc(O)cc4OC=C2[C@]13O
• Canonical SMILES: Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@](C2)([C@@H]3O)O
• InChI: InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16?,17+,19+,20-/m0/s1
• InChIKey: RJKLDOLOCIQYFS-LGWSCOPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0^3,^1^2.0^4,^9.0^1^3,^1^8]nonadeca-4,6,8,11-tetraen-14-one
• IUPAC Traditional name: miroestrol
• Synonyms: (+)-Miroestrol; Mirestrol; Miroestrol

Database IDs

• CAS Number: 2618-41-9
• PubChem SID: 162222722
• PubChem CID: 165001
• Wikipedia Title: Miroestrol

CALCULATED PROPERTIES

• Acid pKa: 9.372821
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.43107027
• LogD (pH = 7.4): 0.42655748
• Log P: 0.4311281
• Molar Refractivity: 91.732 cm^3
• Polarizability: 36.21987 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true