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Details

Stereochemistry ABSOLUTE
Molecular Formula C34H50O12
Molecular Weight 650.7536
Optical Activity ( + )
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COAGULIN L

SMILES

[H][C@@]6(O[C@H]1CC(=O)[C@@]2(C)C(C1)=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3(O)CC[C@@]4(O)[C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

InChI

InChIKey=SYYXVJIFABSJBU-MJJWKRKWSA-N
InChI=1S/C34H50O12/c1-16-12-24(46-28(40)17(16)2)32(5,41)34(43)11-10-33(42)21-7-6-18-13-19(44-29-27(39)26(38)25(37)22(15-35)45-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41-43H,7-15H2,1-5H3/t19-,20+,21-,22-,24-,25-,26+,27-,29-,30+,31+,32+,33-,34+/m1/s1

HIDE SMILES / InChI

Molecular Formula C34H50O12
Molecular Weight 650.7536
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:07:13 GMT 2023
Edited
by admin
on Sat Dec 16 10:07:13 GMT 2023
Record UNII
42EZK9ND5H
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COAGULIN L
Common Name English
ERGOSTA-5,24-DIEN-26-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-14,17,20,22-TETRAHYDROXY-1-OXO-, .DELATA.-LACTONE, (3.BETA.,17.ALPHA.,22R)-
Systematic Name English
(2R)-2-((1S)-1-((3R,8R,9S,10R,13S,14R,17S)-14,17-DIHYDROXY-10,13-DIMETHYL-1-OXO-3-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXY-2,3,4,7,8,9,11,12,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)-1-HYDROXYETHYL)-4,5-DIMETHYL-2,3-DIHYDROP
Systematic Name English
Code System Code Type Description
FDA UNII
42EZK9ND5H
Created by admin on Sat Dec 16 10:07:13 GMT 2023 , Edited by admin on Sat Dec 16 10:07:13 GMT 2023
PRIMARY
PUBCHEM
10508451
Created by admin on Sat Dec 16 10:07:13 GMT 2023 , Edited by admin on Sat Dec 16 10:07:13 GMT 2023
PRIMARY
CAS
216164-64-6
Created by admin on Sat Dec 16 10:07:13 GMT 2023 , Edited by admin on Sat Dec 16 10:07:13 GMT 2023
PRIMARY
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