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Details

Stereochemistry ABSOLUTE
Molecular Formula C39H68O3Si2
Molecular Weight 641.1264
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of 24-CYCLOPROPYL-1.ALPHA.,3.BETA.-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL, (5Z,7E,22E,24S)-

SMILES

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

InChI

InChIKey=DIMYHZDULFSWLS-OABMYDGKSA-N
InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20-/t27-,32-,33-,34+,35-,36+,39-/m1/s1

HIDE SMILES / InChI
Molecular Formula C39H68O3Si2
Molecular Weight 641.1264
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 3
Optical Activity UNSPECIFIED

Description
Curator's Comment: The description was created based on several sources, including http://google.com/patents/CN103694156A

24-Cyclopropyl-1α,3β-BIS(((1,1-Dimethylethyl)dimethylsilyl)oxy)-9,10-secochola-5,7,10(19),22-tetraen-24-ol, (5Z,7E,22E,24S)- is the tert-Butyldimethylsilyl ether conjugate of Calcipotriene (C144200), a vitamin D3 analogue with potential antitumor activities. 24-Cyclopropyl-1α,3β-BIS(((1,1-Dimethylethyl)dimethylsilyl)oxy)-9,10-secochola-5,7,10(19),22-tetraen-24-ol, (5Z,7E,22E,24S)- is used in Calcipotriol synthesis. The physiological and toxicological properties of this compound have not been evaluated.

Originator

Approval Year

Unknown
139594
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Patents

Patents

WO8700834
1

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Dec 16 01:39:55 UTC 2023
Edited
by admin
on Sat Dec 16 01:39:55 UTC 2023
Record UNII
4SP93VP62P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
24-CYCLOPROPYL-1.ALPHA.,3.BETA.-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL, (5Z,7E,22E,24S)-
Common Name English
9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL, 24-CYCLOPROPYL-1,3-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-, (1.ALPHA.,3.BETA.,5Z,7E,22E,24S)-
Common Name English
CALCIPOTRIOL MONOHYDRATE IMPURITY F [EP IMPURITY]
Common Name English
CALCIPOTRIOL IMPURITY F [EP IMPURITY]
Common Name English
(5Z,7E,22E,24S)-24-CYCLOPROPYL-1.ALPHA.,3.BETA.-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL
Common Name English
CYCLOPROPANEMETHANOL, .ALPHA.-((1E,3R)-3-((1R,3AS,4E,7AR)-4-((2Z)-2-((3S,5R)-3,5-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)OCTAHYDRO-7A-METHYL-1H-INDEN-1-YL)-1-BUTEN-1-YL)-, (.ALPHA.S)-
Common Name English
Code System Code Type Description
PUBCHEM
71587427
Created by admin on Sat Dec 16 01:39:55 UTC 2023 , Edited by admin on Sat Dec 16 01:39:55 UTC 2023
PRIMARY
FDA UNII
4SP93VP62P
Created by admin on Sat Dec 16 01:39:55 UTC 2023 , Edited by admin on Sat Dec 16 01:39:55 UTC 2023
PRIMARY
CAS
112875-61-3
Created by admin on Sat Dec 16 01:39:55 UTC 2023 , Edited by admin on Sat Dec 16 01:39:55 UTC 2023
PRIMARY
Related Record Type Details
Structure of CALCIPOTRIENE MONOHYDRATE
PARENT -> IMPURITY
Structure of CALCIPOTRIENE
PARENT -> IMPURITY
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