(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-diol

• ChemBase ID: 170469
• Molecular Formular: C22H34O3
• Molecular Mass: 346.50356
• Monoisotopic Mass: 346.25079495
• SMILES: C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@]1(CC2)OC(CC1)O)C)C)O
• Canonical SMILES: OC1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(O1)O)C)C
• InChI: InChI=1S/C22H34O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,15-19,23-24H,3-12H2,1-2H3/t15?,16-,17+,18+,19?,20+,21+,22-/m1/s1
• InChIKey: ZVNZJDMKEHMICK-QUPRKKDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-diol
• IUPAC Traditional name: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-diol
• Synonyms: (17β)-4',5'-Dihydro-5'-hydroxyspiro[androst-4-ene-17,2'(3'H)-furan]-3-ol; 3,17-Dihydroxy-17α-pregn-4-ene-21-carboxaldehyde Cyclic 21,17-Hemiacetal; Drospirenone Diol Impurity; 3-Hydroxy-6,7-dihydro Canrenone Lactol (Mixture of Diastereomers)

Database IDs

• PubChem SID: 164226379
• PubChem CID: 71748985

CALCULATED PROPERTIES

• Acid pKa: 12.455197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.333852
• LogD (pH = 7.4): 3.3338482
• Log P: 3.333852
• Molar Refractivity: 98.6493 cm^3
• Polarizability: 39.2929 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941280

An impurity of Canrenone (C175610) and Drospirenone (D689500).