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Details

Stereochemistry ABSOLUTE
Molecular Formula C50H76O7
Molecular Weight 789.1342
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of KAURAN-18-OIC ACID, 13,13'-((1,10-DIOXO-1,10-DECANEDIYL)BIS(OXY))BIS-, 18,18'-ANHYDRIDE, (4.ALPHA.)-(4'.ALPHA.)-

SMILES

[H][C@@]12CC[C@]34C[C@]1(C[C@@H]3C)CC[C@]5([H])[C@@](C)(CCC[C@@]25C)C(=O)OC(=O)[C@]6(C)CCC[C@@]7(C)[C@]8([H])CC[C@@]9(C[C@]8(C[C@@H]9C)CC[C@]67[H])OC(=O)CCCCCCCCC(=O)O4

InChI

InChIKey=HGJYDJTZVSYCNN-ZFYVDBHUSA-N
InChI=1S/C50H76O7/c1-33-29-47-25-17-35-43(3)21-13-23-45(35,5)41(53)55-42(54)46(6)24-14-22-44(4)36(46)18-26-48-30-34(2)50(32-48,28-20-38(44)48)57-40(52)16-12-10-8-7-9-11-15-39(51)56-49(33,31-47)27-19-37(43)47/h33-38H,7-32H2,1-6H3/t33-,34-,35-,36-,37-,38-,43+,44+,45+,46+,47+,48+,49-,50-/m0/s1

HIDE SMILES / InChI

Molecular Formula C50H76O7
Molecular Weight 789.1342
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 10:44:37 GMT 2023
Edited
by admin
on Sat Dec 16 10:44:37 GMT 2023
Record UNII
HCD4PT27YZ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
KAURAN-18-OIC ACID, 13,13'-((1,10-DIOXO-1,10-DECANEDIYL)BIS(OXY))BIS-, 18,18'-ANHYDRIDE, (4.ALPHA.)-(4'.ALPHA.)-
Common Name English
(1R,4S,5S,9R,13R,17S,18S,21R,22R,25S,38S,41R,43S,45S)-5,9,13,17,43,45-HEXAMETHYL-11,26,37-TRIOXANONACYCLO(36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22)HEPTATETRACONTANE-10,12,27,36-TETRONE
Systematic Name English
Code System Code Type Description
PUBCHEM
71476788
Created by admin on Sat Dec 16 10:44:37 GMT 2023 , Edited by admin on Sat Dec 16 10:44:37 GMT 2023
PRIMARY
CAS
1413933-89-7
Created by admin on Sat Dec 16 10:44:37 GMT 2023 , Edited by admin on Sat Dec 16 10:44:37 GMT 2023
PRIMARY
FDA UNII
HCD4PT27YZ
Created by admin on Sat Dec 16 10:44:37 GMT 2023 , Edited by admin on Sat Dec 16 10:44:37 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> DERIVATIVE
MIC of the in vitro growth of Mycobacterium Tuberculosis (H37RV strain) of the semisynthetic ent-kaurane diterpenoid tested was 5 ug/ml.