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

Details

Stereochemistry ABSOLUTE
Molecular Formula C76H52O46.C27H43NO2
Molecular Weight 2114.8343
Optical Activity UNSPECIFIED
Defined Stereocenters 17 / 17
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RUBIJERVINE TANNATE

SMILES

C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(C)[C@@H]13.OC7=CC(=CC(O)=C7O)C(=O)OC8=C(O)C(O)=CC(=C8)C(=O)OC[C@H]9O[C@@H](OC(=O)C%10=CC(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)=C(O)C(O)=C%10)[C@H](OC(=O)C%12=CC(OC(=O)C%13=CC(O)=C(O)C(O)=C%13)=C(O)C(O)=C%12)[C@@H](OC(=O)C%14=CC(OC(=O)C%15=CC(O)=C(O)C(O)=C%15)=C(O)C(O)=C%14)[C@@H]9OC(=O)C%16=CC(OC(=O)C%17=CC(O)=C(O)C(O)=C%17)=C(O)C(O)=C%16

InChI

InChIKey=PFAKOMJJANRAOG-SJRILPDNSA-N
InChI=1S/C76H52O46.C27H43NO2/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;1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h1-20,52,63-65,76-101H,21H2;6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t52-,63-,64+,65-,76+;15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m10/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
RUBIJERVINE TANNATE
Common Name English
SOLANID-5-ENE-3,12-DIOL, (3.BETA.,12.ALPHA.)-, TANNATE
Preferred Name English
Code System Code Type Description
FDA UNII
L1BNZ4V17Q
Created by admin on Mon Mar 31 20:44:15 GMT 2025 , Edited by admin on Mon Mar 31 20:44:15 GMT 2025
PRIMARY
PUBCHEM
165411852
Created by admin on Mon Mar 31 20:44:15 GMT 2025 , Edited by admin on Mon Mar 31 20:44:15 GMT 2025
PRIMARY