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

Details

Stereochemistry ABSOLUTE
Molecular Formula C41H26O26
Molecular Weight 934.6295
Optical Activity UNSPECIFIED
Additional Stereochemistry Yes
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0
Stereo Comments AXIAL, S,R,S

SHOW SMILES / InChI
Structure of VESCALAGIN

SMILES

O[C@@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C4=C5C(=C(O)C(O)=C4O)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]7COC(=O)C8=CC(O)=C(O)C(O)=C8C9=C(C=C(O)C(O)=C9O)C(=O)O[C@H]7[C@@H]2OC5=O

InChI

InChIKey=UDYKDZHZAKSYCO-CIBWSTISSA-N
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31+,34-,35+,36+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
VESCALAGIN
Common Name English
1-EPI-CASTALAGIN
Common Name English
NSC-297812
Code English
STEREOISOMER OF 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-P
Common Name English
32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-PENTONE, 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-, STEREO
Common Name English
Code System Code Type Description
PUBCHEM
12302512
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY
EPA CompTox
DTXSID401318501
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY
WIKIPEDIA
Castalagin
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY
CAS
36001-47-5
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY
FDA UNII
CE78QAZ4U2
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY
NSC
297812
Created by admin on Sat Dec 16 11:43:44 GMT 2023 , Edited by admin on Sat Dec 16 11:43:44 GMT 2023
PRIMARY