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

Details

Stereochemistry UNKNOWN
Molecular Formula C127H219N3O53
Molecular Weight 2636.0861
Optical Activity UNSPECIFIED
Defined Stereocenters 60 / 61
E/Z Centers 7
Charge 0

SHOW SMILES / InChI
Structure of OSTREOCIN D

SMILES

[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]6O[C@H](CN)C[C@H]6O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@H](O)[C@H](O)CC[C@H](O)\C=C\[C@H](C)[C@@H](O)C[C@]7(O)O[C@@]([H])(C[C@@H](O)[C@H]7O)C(O)[C@@H](O)CCCCCCC[C@@]89C[C@@H](C)C[C@@](C)(O8)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)CC[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]%10O)O9

InChI

InChIKey=QJZSVGZHSZCZHY-YNRYLGGCSA-N
InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101-,102+,104+,105+,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1

HIDE SMILES / InChI

Molecular Formula C127H219N3O53
Molecular Weight 2636.0861
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 60 / 61
E/Z Centers 7
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:12:35 GMT 2023
Edited
by admin
on Fri Dec 15 16:12:35 GMT 2023
Record UNII
UJJ3JGS7EB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
OSTREOCIN D
Common Name English
Code System Code Type Description
FDA UNII
UJJ3JGS7EB
Created by admin on Fri Dec 15 16:12:35 GMT 2023 , Edited by admin on Fri Dec 15 16:12:35 GMT 2023
PRIMARY
EPA CompTox
DTXSID50880112
Created by admin on Fri Dec 15 16:12:35 GMT 2023 , Edited by admin on Fri Dec 15 16:12:35 GMT 2023
PRIMARY
PUBCHEM
56928159
Created by admin on Fri Dec 15 16:12:35 GMT 2023 , Edited by admin on Fri Dec 15 16:12:35 GMT 2023
PRIMARY
CAS
163648-25-7
Created by admin on Fri Dec 15 16:12:35 GMT 2023 , Edited by admin on Fri Dec 15 16:12:35 GMT 2023
PRIMARY