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

Details

Stereochemistry UNKNOWN
Molecular Formula C90H101ClN8O39
Molecular Weight 1954.248
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 32
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACTAPLANIN B1

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](C)[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=KAKQAAZRQJPUOS-DNGYIYSOSA-N
InChI=1S/C90H101ClN8O39/c1-29-48-19-36(20-49(29)131-88-75(116)71(112)67(108)54(26-100)133-88)61-83(121)97-62-37-21-52(128-39-10-5-32(6-11-39)15-44(80(118)95-61)94-81(119)59(93)33-7-13-46(105)50(18-33)130-48)78(137-90-79(73(114)69(110)56(28-102)135-90)138-87-74(115)70(111)66(107)31(3)127-87)53(22-37)129-47-14-9-35(17-42(47)91)77(136-57-25-43(92)65(106)30(2)126-57)64-85(123)98-63(86(124)125-4)41-23-38(103)24-51(132-89-76(117)72(113)68(109)55(27-101)134-89)58(41)40-16-34(8-12-45(40)104)60(82(120)99-64)96-84(62)122/h5-14,16-24,30-31,43-44,54-57,59-77,79,87-90,100-117H,15,25-28,92-93H2,1-4H3,(H,94,119)(H,95,118)(H,96,122)(H,97,121)(H,98,123)(H,99,120)/t30-,31-,43-,44?,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

Molecular Formula C90H101ClN8O39
Molecular Weight 1954.248
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 19 / 32
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:59:19 GMT 2025
Edited
by admin
on Mon Mar 31 21:59:19 GMT 2025
Record UNII
AQ36775D27
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACTAPLANIN B1
Preferred Name English
Code System Code Type Description
PUBCHEM
76970913
Created by admin on Mon Mar 31 21:59:19 GMT 2025 , Edited by admin on Mon Mar 31 21:59:19 GMT 2025
PRIMARY
FDA UNII
AQ36775D27
Created by admin on Mon Mar 31 21:59:19 GMT 2025 , Edited by admin on Mon Mar 31 21:59:19 GMT 2025
PRIMARY
CAS
88357-82-8
Created by admin on Mon Mar 31 21:59:19 GMT 2025 , Edited by admin on Mon Mar 31 21:59:19 GMT 2025
PRIMARY