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

Details

Stereochemistry ABSOLUTE
Molecular Formula C76H52O46.C27H39NO3
Molecular Weight 2126.8019
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of JERVINE TANNATE

SMILES

[H][C@@]12C[C@H](C)CN[C@@]1([H])[C@@H](C)[C@@]3(CC[C@]4([H])C(C(=O)[C@@]5([H])[C@@]4([H])CC=C6C[C@@H](O)CC[C@]56C)=C3C)O2.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=ILZNSORIOPBINX-BMBUXRDQSA-N
InChI=1S/C76H52O46.C27H39NO3/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;1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h1-20,52,63-65,76-101H,21H2;5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t52-,63-,64+,65-,76+;14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m10/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
JERVINE TANNATE
Common Name English
VERATRAMAN-11-ONE, 17,23-EPOXY-3-HYDROXY-, (3.BETA.,23.BETA.)-, TANNATE
Common Name English
Code System Code Type Description
PUBCHEM
165411851
Created by admin on Sat Dec 16 01:03:34 UTC 2023 , Edited by admin on Sat Dec 16 01:03:34 UTC 2023
PRIMARY
FDA UNII
4L3IA7D34B
Created by admin on Sat Dec 16 01:03:34 UTC 2023 , Edited by admin on Sat Dec 16 01:03:34 UTC 2023
PRIMARY