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 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISORUBIJERVINE TANNATE

SMILES

[H][C@]12CC[C@H](C)CN1[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(CO)[C@@]3([H])[C@@H]2C.OC7=CC(=CC(O)=C7O)C(=O)OC8=CC(=CC(O)=C8O)C(=O)OC[C@H]9O[C@@H](OC(=O)C%10=CC(O)=C(O)C(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)=C%10)[C@H](OC(=O)C%12=CC(O)=C(O)C(OC(=O)C%13=CC(O)=C(O)C(O)=C%13)=C%12)[C@@H](OC(=O)C%14=CC(O)=C(O)C(OC(=O)C%15=CC(O)=C(O)C(O)=C%15)=C%14)[C@@H]9OC(=O)C%16=CC(O)=C(O)C(OC(=O)C%17=CC(O)=C(O)C(O)=C%17)=C%16

InChI

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

HIDE SMILES / InChI

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

Molecular Formula C27H43NO2
Molecular Weight 413.6358
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Patents

Patents

Substance Class Chemical
Created
by admin
on Sat Dec 16 00:41:04 GMT 2023
Edited
by admin
on Sat Dec 16 00:41:04 GMT 2023
Record UNII
IR6539N7ND
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISORUBIJERVINE TANNATE
Common Name English
SOLANID-5-ENE-3,18-DIOL, (3.BETA.)-, TANNATE
Common Name English
Code System Code Type Description
FDA UNII
IR6539N7ND
Created by admin on Sat Dec 16 00:41:04 GMT 2023 , Edited by admin on Sat Dec 16 00:41:04 GMT 2023
PRIMARY
PUBCHEM
165411849
Created by admin on Sat Dec 16 00:41:04 GMT 2023 , Edited by admin on Sat Dec 16 00:41:04 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY