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Details

Stereochemistry ABSOLUTE
Molecular Formula C154H268N58O35.C2H4O2
Molecular Weight 3552.1953
Optical Activity UNSPECIFIED
Defined Stereocenters 28 / 28
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [Pobrolitide acetate]

SMILES

CC(O)=O.CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CC3=CC=C(O)C=C3)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](CCC(O)=O)C(N)=O

InChI

InChIKey=GPKBKYNDXFLWAM-PTJCIWLMSA-N
InChI=1S/C154H268N58O35.C2H4O2/c1-13-83(7)119(145(246)208-112(77-90-48-54-93(216)55-49-90)141(242)203-102(37-19-24-66-159)131(232)201-107(44-31-73-184-153(174)175)136(237)206-113(78-91-50-56-94(217)57-51-91)142(243)211-120(84(8)14-2)144(245)193-95(122(161)223)59-61-117(221)222)210-124(225)86(10)188-127(228)99(34-16-21-63-156)194-123(224)85(9)189-143(244)118(82(5)6)209-139(240)108(45-32-74-185-154(176)177)204-140(241)110(75-81(3)4)207-146(247)121(87(11)213)212-138(239)97(33-15-20-62-155)191-115(219)79-186-125(226)96(38-25-67-178-147(162)163)195-132(233)103(40-27-69-180-149(166)167)199-134(235)105(42-29-71-182-151(170)171)202-137(238)109(58-60-114(160)218)205-135(236)106(43-30-72-183-152(172)173)200-133(234)104(41-28-70-181-150(168)169)198-130(231)101(36-18-23-65-158)197-129(230)100(35-17-22-64-157)196-128(229)98(39-26-68-179-148(164)165)192-116(220)80-187-126(227)111(190-88(12)214)76-89-46-52-92(215)53-47-89;1-2(3)4/h46-57,81-87,95-113,118-121,213,215-217H,13-45,58-80,155-159H2,1-12H3,(H2,160,218)(H2,161,223)(H,186,226)(H,187,227)(H,188,228)(H,189,244)(H,190,214)(H,191,219)(H,192,220)(H,193,245)(H,194,224)(H,195,233)(H,196,229)(H,197,230)(H,198,231)(H,199,235)(H,200,234)(H,201,232)(H,202,238)(H,203,242)(H,204,241)(H,205,236)(H,206,237)(H,207,247)(H,208,246)(H,209,240)(H,210,225)(H,211,243)(H,212,239)(H,221,222)(H4,162,163,178)(H4,164,165,179)(H4,166,167,180)(H4,168,169,181)(H4,170,171,182)(H4,172,173,183)(H4,174,175,184)(H4,176,177,185);1H3,(H,3,4)/t83-,84-,85+,86+,87+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,118+,119+,120+,121+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C154H268N58O35
Molecular Weight 3492.1433
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 28 / 28
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:53:03 GMT 2023
Edited
by admin
on Sat Dec 16 19:53:03 GMT 2023
Record UNII
FD6UKY2NWV
Record Status alternative
Record Version
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Related Record Type Details
Primary Definition