2-[(1R,2S,10S,11S,14R,15S,17S)-1,17-dichloro-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 133282
• Molecular Formular: C23H28Cl2O5
• Molecular Mass: 455.37142
• Monoisotopic Mass: 454.13137936
• SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)Cl)C)O
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl
• InChI: InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
• InChIKey: YNNURTVKPVJVEI-GSLJADNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,14R,15S,17S)-1,17-dichloro-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: visoderm
• Synonyms: 9α,11β-Dichloro-17α,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate; Dichlorisone acetate

Database IDs

• CAS Number: 79-61-8
• EC Number: 201-213-3
• MDL Number: MFCD00133265
• PubChem SID: 162227559; 24894008
• PubChem CID: 5388959

CALCULATED PROPERTIES

• Acid pKa: 12.614311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5758142
• LogD (pH = 7.4): 3.5758116
• Log P: 3.5758142
• Molar Refractivity: 114.9669 cm^3
• Polarizability: 44.969162 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%