U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C30H46O2
Molecular Weight 438.685
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ISOPYROCALCIFEROL ACETATE

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\[C@H](C)C(C)C

InChI

InChIKey=NGEVNHYPVVOXPB-ZLQSPFBJSA-N
InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28+,29-,30+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ISOPYROCALCIFEROL ACETATE
Common Name English
9.BETA.-ERGOSTA-5,7,22-TRIEN-3.BETA.-OL, ACETATE
Systematic Name English
ERGOSTA-5,7,22-TRIEN-3-OL, ACETATE, (3.BETA.,9.BETA.,22E)-
Systematic Name English
NSC-134938
Code English
((3S,9R,10R,13R,14R,17R)-17-((E,2R,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL)-10,13-DIMETHYL-2,3,4,9,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-YL) ACETATE
Systematic Name English
Code System Code Type Description
CAS
2874-25-1
Created by admin on Sat Dec 16 09:52:55 GMT 2023 , Edited by admin on Sat Dec 16 09:52:55 GMT 2023
PRIMARY
PUBCHEM
12723418
Created by admin on Sat Dec 16 09:52:55 GMT 2023 , Edited by admin on Sat Dec 16 09:52:55 GMT 2023
PRIMARY
NSC
134938
Created by admin on Sat Dec 16 09:52:55 GMT 2023 , Edited by admin on Sat Dec 16 09:52:55 GMT 2023
PRIMARY
FDA UNII
KLN4D42YFS
Created by admin on Sat Dec 16 09:52:55 GMT 2023 , Edited by admin on Sat Dec 16 09:52:55 GMT 2023
PRIMARY