Calcipotriol hydrateProduct ingredient for Calcipotriol
- Name
- Calcipotriol hydrate
- Drug Entry
- Calcipotriol
Calcipotriol (INN) or calcipotriene (USAN) is a sythetic derivative of calcitriol or Vitamin D.
- Accession Number
- DBSALT001386
- Structure
Structure for Calcipotriol hydrate (DBSALT001386)
- Synonyms
- Calcipotriene hydrate / Calcipotriene monohydrate / Calcipotriol monohydrate
- UNII
- S7499TYY6G
- CAS Number
- 147657-22-5
- Weight
- Average: 430.629
Monoisotopic: 430.308309832 - Chemical Formula
- C27H42O4
- InChI Key
- XBKHACNRWFKJNC-MANNPBRJSA-N
- InChI
- InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
- IUPAC Name
- (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol hydrate
- SMILES
- O.[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\C=C\[C@@H](O)C1CC1
- External Links
- Predicted Properties
Property Value Source logP 3.84 Chemaxon pKa (Strongest Acidic) 14.39 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 125.45 m3·mol-1 Chemaxon Polarizability 49.61 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon