Calcitriol
CAS No.:
1000873-74-4
M. Wt:
-
M. Fa:
-
InChI Key:
GMRQFYUYWCNGIN-NKMMMXOESA-N
Names and Identifiers of Calcitriol
CAS Number |
1000873-74-4 |
|---|---|
EC Number |
250-963-8 |
IUPAC Name |
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol |
InChI |
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 |
InChIKey |
GMRQFYUYWCNGIN-NKMMMXOESA-N |
Canonical SMILES |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
Isomeric SMILES |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
UNII |
FXC9231JVH |
Physical and chemical properties of Calcitriol
LogP |
log Kow = 7.6 (est) |
|---|---|
Melting Point |
113 °C |
Stability |
Calcitriol will degrade during prolonged exposure to light. |
Vapour Pressure |
1.2X10-12 mm Hg at 25 °C (est) |
