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

Details

Stereochemistry UNKNOWN
Molecular Formula C90H101ClN8O40
Molecular Weight 1970.248
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 32
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACTAPLANIN A

SMILES

COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(CC5=CC=C(OC6=CC3=CC(OC7=C(Cl)C=C(C=C7)C2OC8C[C@@H](N)[C@H](O)[C@@H](C)O8)=C6OC9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9OC%10O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%10O)C=C5)NC(=O)C(N)C%11=CC(OC%12=C(C)C(OC%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)=CC4=C%12)=C(O)C=C%11)C%14=CC(=C(O)C=C%14)C%15=C(OC%16O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%16O)C=C(O)C=C1%15

InChI

InChIKey=BCXWYYWMAHVAHK-VNYVUCJKSA-N
InChI=1S/C90H101ClN8O40/c1-29-47-18-35(19-48(29)131-87-74(116)70(112)66(108)53(25-100)133-87)61-83(122)97-62-36-20-51(128-38-9-4-31(5-10-38)14-43(80(119)95-61)94-81(120)59(93)32-6-12-45(106)49(17-32)130-47)78(138-90-79(73(115)69(111)56(28-103)136-90)139-89-76(118)72(114)68(110)55(27-102)135-89)52(21-36)129-46-13-8-34(16-41(46)91)77(137-57-24-42(92)65(107)30(2)127-57)64-85(124)98-63(86(125)126-3)40-22-37(104)23-50(132-88-75(117)71(113)67(109)54(26-101)134-88)58(40)39-15-33(7-11-44(39)105)60(82(121)99-64)96-84(62)123/h4-13,15-23,30,42-43,53-57,59-77,79,87-90,100-118H,14,24-28,92-93H2,1-3H3,(H,94,120)(H,95,119)(H,96,123)(H,97,122)(H,98,124)(H,99,121)/t30-,42-,43?,53-,54-,55-,56-,57?,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77?,79-,87?,88?,89?,90?/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ACTAPLANIN A
Common Name English
A-4696
Preferred Name English
Code System Code Type Description
CAS
88357-81-7
Created by admin on Mon Mar 31 22:13:11 GMT 2025 , Edited by admin on Mon Mar 31 22:13:11 GMT 2025
PRIMARY
FDA UNII
E41Y23B9DJ
Created by admin on Mon Mar 31 22:13:11 GMT 2025 , Edited by admin on Mon Mar 31 22:13:11 GMT 2025
PRIMARY
PUBCHEM
76964197
Created by admin on Mon Mar 31 22:13:11 GMT 2025 , Edited by admin on Mon Mar 31 22:13:11 GMT 2025
PRIMARY