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

Details

Stereochemistry ABSOLUTE
Molecular Formula C76H52O46.C37H59NO12
Molecular Weight 2411.0623
Optical Activity UNSPECIFIED
Defined Stereocenters 24 / 24
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GERMBUDINE TANNATE

SMILES

[H][C@@]12C[C@]34O[C@]5(O)[C@H](CC[C@@]3(C)[C@]5([H])C[C@@H](O)[C@@]4([H])[C@]1(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@]6([H])[C@@]2([H])CN7C[C@@H](C)CC[C@@]7([H])[C@@]6(C)O)OC(=O)[C@](C)(O)[C@@H](C)O.OC8=CC(=CC(O)=C8O)C(=O)OC9=CC(=CC(O)=C9O)C(=O)OC[C@H]%10O[C@@H](OC(=O)C%11=CC(O)=C(O)C(OC(=O)C%12=CC(O)=C(O)C(O)=C%12)=C%11)[C@H](OC(=O)C%13=CC(O)=C(O)C(OC(=O)C%14=CC(O)=C(O)C(O)=C%14)=C%13)[C@@H](OC(=O)C%15=CC(O)=C(O)C(OC(=O)C%16=CC(O)=C(O)C(O)=C%16)=C%15)[C@@H]%10OC(=O)C%17=CC(O)=C(O)C(OC(=O)C%18=CC(O)=C(O)C(O)=C%18)=C%17

InChI

InChIKey=ORJRKIXOBSJMIW-YRRFRQAMSA-N
InChI=1S/C76H52O46.C37H59NO12/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h1-20,52,63-65,76-101H,21H2;17-29,39-41,44-47H,8-16H2,1-7H3/t52-,63-,64+,65-,76+;17-,18+,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33+,34+,35+,36-,37?/m10/s1

HIDE SMILES / InChI

Molecular Formula C37H59NO12
Molecular Weight 709.8639
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C76H52O46
Molecular Weight 1701.1985
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:33:38 GMT 2023
Edited
by admin
on Sat Dec 16 08:33:38 GMT 2023
Record UNII
8494VWN4LS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GERMBUDINE TANNATE
Common Name English
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2R,3R)-2,3-DIHYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-, TANNATE
Common Name English
Code System Code Type Description
PUBCHEM
165411874
Created by admin on Sat Dec 16 08:33:38 GMT 2023 , Edited by admin on Sat Dec 16 08:33:38 GMT 2023
PRIMARY
FDA UNII
8494VWN4LS
Created by admin on Sat Dec 16 08:33:38 GMT 2023 , Edited by admin on Sat Dec 16 08:33:38 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY