(1'S,10'S,11'S,13'R,15'S)-15'-methyl(1',4',6',8',8'-2H5)spiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6'-triene-5',13'-diol

• ChemBase ID: 168548
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C1([C@@H](C2)O)OCCO1)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C12OCCO1)O)C
• InChI: InChI=1S/C20H26O4/c1-19-7-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(19)11-18(22)20(19)23-8-9-24-20/h3,5,10,15-18,21-22H,2,4,6-9,11H2,1H3/t15?,16-,17+,18-,19+/m1/s1
• InChIKey: GNRKQFJIATUITQ-TZOQOTQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,10'S,11'S,13'R,15'S)-15'-methyl(1',4',6',8',8'-^2H₅)spiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene-5',13'-diol
• IUPAC Traditional name: (1'S,10'S,11'S,13'R,15'S)-15'-methyl(1',4',6',8',8'-^2H₅)spiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene-5',13'-diol
• Synonyms: 17,17-Ethylenedioxy-1,3,5(10)-estratriene-3,16α-diol-2,4,6,6,9-d5; 17,17-Ethylenedioxy-1,3,5(10)-estratriene-3,16α-diol-d5

Database IDs

• CAS Number: 1259370-24-5
• PubChem SID: 162262680
• PubChem CID: 71316581

CALCULATED PROPERTIES

• Acid pKa: 10.326486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5956354
• LogD (pH = 7.4): 3.5951304
• Log P: 3.5956419
• Molar Refractivity: 90.2669 cm^3
• Polarizability: 35.81945 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol