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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H34O9
Molecular Weight 502.5535
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-ISOVERRUCARIN A

SMILES

[H][C@@]12O[C@]3([H])C=C(C)CC[C@@]34COC(=O)[C@@H](O)[C@H](C)CCOC(=O)\C=C\C=CC(=O)O[C@@H]1C[C@@]4(C)[C@]25CO5

InChI

InChIKey=HVHXEAFVLNDWPE-FMHYEKOFSA-N
InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)22(30)17(2)9-11-32-20(28)6-4-5-7-21(29)35-18-13-25(26,3)27(15-34-27)23(18)36-19(26)12-16/h4-7,12,17-19,22-23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,22+,23-,25-,26-,27+/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H34O9
Molecular Weight 502.5535
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 12:07:27 GMT 2023
Edited
by admin
on Sat Dec 16 12:07:27 GMT 2023
Record UNII
00M2J0XB1G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-ISOVERRUCARIN A
Common Name English
SPIRO(OXIRANE-2,25'-(19H-2,18A,13)(1,2,3)PROPANETRIYL(16H,18H-1,4,11,17)BENZOTETRAOXACYCLOEICOSIN)-5',10',16'-TRIONE, 2',3',12',13',14',15',20',22'A-HEXAHYDRO-15'-HYDROXY-14',21',24'-TRIMETHYL-, (2'R-(2'R*,3'R*,6'Z,8'E,14'R*,15'S*,18'AR*,22'AR*,24'R*,25'
Systematic Name English
Code System Code Type Description
CAS
123116-07-4
Created by admin on Sat Dec 16 12:07:27 GMT 2023 , Edited by admin on Sat Dec 16 12:07:27 GMT 2023
PRIMARY
FDA UNII
00M2J0XB1G
Created by admin on Sat Dec 16 12:07:27 GMT 2023 , Edited by admin on Sat Dec 16 12:07:27 GMT 2023
PRIMARY
PUBCHEM
14218211
Created by admin on Sat Dec 16 12:07:27 GMT 2023 , Edited by admin on Sat Dec 16 12:07:27 GMT 2023
PRIMARY