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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H40O3
Molecular Weight 412.6047
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of CALCIPOTRIOL, (5E)-

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H](C)\C=C\[C@@H](O)C4CC4

InChI

InChIKey=LWQQLNNNIPYSNX-GMGGYIQASA-N
InChI=1S/C27H40O3/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/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H40O3
Molecular Weight 412.6047
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:39:52 UTC 2023
Edited
by admin
on Sat Dec 16 01:39:52 UTC 2023
Record UNII
QRA3492A7Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIPOTRIOL, (5E)-
Common Name English
PRI 2205
Code English
CALCIPOTRIENE RELATED COMPOUND C [USP IMPURITY]
Common Name English
9,10-SECOCHOLA-5,7,10(19),22-TETRAENE-1,3,24-TRIOL, 24-CYCLOPROPYL-, (1.ALPHA.,3.BETA.,5E,7E,22E,24S)-
Common Name English
CALCIPOTRIENE RELATED COMPOUND C [USP-RS]
Common Name English
1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-1-((1R,2E,4S)-4-CYCLOPROPYL-4-HYDROXY-1-METHYL-2-BUTEN-1-YL)OCTAHYDRO-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1S,3S,5E)-
Common Name English
(5E)-CALCIPOTRIOL
Common Name English
PRI-2205
Code English
5,6-TRANS-CALCIPOTRIOL
Common Name English
(5E)-CALCIPOTRIENE
Common Name English
CALCIPOTRIOL IMPURITY C [EP IMPURITY]
Common Name English
(5E,7E,22E,24S)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10(19),22-TETRAENE-1.ALPHA.,3.BETA.,24-TRIOL
Common Name English
CALCIPOTRIOL MONOHYDRATE IMPURITY C [EP IMPURITY]
Common Name English
Code System Code Type Description
PUBCHEM
9801803
Created by admin on Sat Dec 16 01:39:52 UTC 2023 , Edited by admin on Sat Dec 16 01:39:52 UTC 2023
PRIMARY
FDA UNII
QRA3492A7Q
Created by admin on Sat Dec 16 01:39:52 UTC 2023 , Edited by admin on Sat Dec 16 01:39:52 UTC 2023
PRIMARY
CAS
113082-99-8
Created by admin on Sat Dec 16 01:39:52 UTC 2023 , Edited by admin on Sat Dec 16 01:39:52 UTC 2023
PRIMARY
RS_ITEM_NUM
1086152
Created by admin on Sat Dec 16 01:39:52 UTC 2023 , Edited by admin on Sat Dec 16 01:39:52 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY