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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.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Patents

Patents

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 GMT 2023
Edited
by admin
on Sat Dec 16 01:39:55 GMT 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 GMT 2023 , Edited by admin on Sat Dec 16 01:39:55 GMT 2023
PRIMARY
FDA UNII
4SP93VP62P
Created by admin on Sat Dec 16 01:39:55 GMT 2023 , Edited by admin on Sat Dec 16 01:39:55 GMT 2023
PRIMARY
CAS
112875-61-3
Created by admin on Sat Dec 16 01:39:55 GMT 2023 , Edited by admin on Sat Dec 16 01:39:55 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
PARENT -> IMPURITY