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Details

Stereochemistry EPIMERIC
Molecular Formula C132H192N30O38S
Molecular Weight 2839.18
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 21
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CB-20BK

SMILES

[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C2=CC=CC=C2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CC5=CC=C(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C=C5)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)C6=CC=C(NCC7=NC8=C(NC(N)=NC8=O)N=C7)C=C6)C(O)=O)C(N)=O)C4=O)C(C)C)C=C3)C(C)C

InChI

InChIKey=AIUTZMZRGHJDBD-KMSGGSMTSA-N
InChI=1S/C132H192N30O38S/c1-15-73(8)108(94(198-13)63-99(166)161-59-29-36-93(161)110(199-14)74(9)113(176)143-75(10)109(174)79-30-18-16-19-31-79)159(11)124(187)105(71(4)5)156-122(185)107(72(6)7)160(12)132(197)200-68-78-42-46-82(47-43-78)145-115(178)86(35-28-57-138-129(136)194)149-120(183)104(70(2)3)155-97(164)37-20-17-27-58-162-100(167)64-95(123(162)186)201-69-92(119(182)147-84(111(134)175)32-22-25-55-137-96(163)52-50-88(126(190)191)150-114(177)80-44-48-81(49-45-80)140-66-83-67-141-112-106(144-83)121(184)158-128(135)157-112)152-116(179)85(33-21-24-54-133)148-118(181)91(62-103(172)173)151-117(180)90(61-102(170)171)146-98(165)60-76-38-40-77(41-39-76)65-142-130(195)139-56-26-23-34-87(125(188)189)153-131(196)154-89(127(192)193)51-53-101(168)169/h16,18-19,30-31,38-49,67,70-75,84-95,104-105,107-110,140,174H,15,17,20-29,32-37,50-66,68-69,133H2,1-14H3,(H2,134,175)(H,137,163)(H,143,176)(H,145,178)(H,146,165)(H,147,182)(H,148,181)(H,149,183)(H,150,177)(H,151,180)(H,152,179)(H,155,164)(H,156,185)(H,168,169)(H,170,171)(H,172,173)(H,188,189)(H,190,191)(H,192,193)(H3,136,138,194)(H2,139,142,195)(H2,153,154,196)(H3,135,141,157,158,184)/t73-,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,104-,105-,107-,108-,109+,110+/m0/s1

HIDE SMILES / InChI

Molecular Formula C132H192N30O38S
Molecular Weight 2839.18
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 20 / 21
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:25:31 GMT 2023
Edited
by admin
on Sat Dec 16 18:25:31 GMT 2023
Record UNII
B8NCE4XFV7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CB-20BK
Code English
Code System Code Type Description
FDA UNII
B8NCE4XFV7
Created by admin on Sat Dec 16 18:25:31 GMT 2023 , Edited by admin on Sat Dec 16 18:25:31 GMT 2023
PRIMARY
CAS
2578169-56-7
Created by admin on Sat Dec 16 18:25:31 GMT 2023 , Edited by admin on Sat Dec 16 18:25:31 GMT 2023
NON-SPECIFIC STEREOCHEMISTRY
PUBCHEM
156614139
Created by admin on Sat Dec 16 18:25:31 GMT 2023 , Edited by admin on Sat Dec 16 18:25:31 GMT 2023
PRIMARY