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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H38O3
Molecular Weight 410.5888
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of MC-1046

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(=O)C4CC4

InChI

InChIKey=KKDBQSPKXAUHPH-NRCQPIEOSA-N
InChI=1S/C27H38O3/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/h6-7,10,13,17,20,22-24,26,28,30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,26+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H38O3
Molecular Weight 410.5888
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:39:50 UTC 2023
Edited
by admin
on Sat Dec 16 01:39:50 UTC 2023
Record UNII
G70BS4HF9Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MC-1046
Common Name English
CALCIPOTRIOL IMPURITY A [EP IMPURITY]
Common Name English
CALCIPOTRIENE IMPURITY A [USP IMPURITY]
Common Name English
9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-ONE, 24-CYCLOPROPYL-1,3-DIHYDROXY-, (1.ALPHA.,3.BETA.,5Z,7E,22E)-
Common Name English
CALCIPOTRIOL MONOHYDRATE IMPURITY A [EP IMPURITY]
Common Name English
MC 1046
Common Name English
(5Z,7E,22E)-24-CYCLOPROPYL-1.ALPHA.,3.BETA.-DIHYDROXY-9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-ONE
Common Name English
Code System Code Type Description
FDA UNII
G70BS4HF9Z
Created by admin on Sat Dec 16 01:39:50 UTC 2023 , Edited by admin on Sat Dec 16 01:39:50 UTC 2023
PRIMARY
PUBCHEM
9547342
Created by admin on Sat Dec 16 01:39:50 UTC 2023 , Edited by admin on Sat Dec 16 01:39:50 UTC 2023
PRIMARY
CAS
126860-83-1
Created by admin on Sat Dec 16 01:39:50 UTC 2023 , Edited by admin on Sat Dec 16 01:39:50 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Related Record Type Details
PARENT -> IMPURITY
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (TLC)
USP