Details
| Stereochemistry | EPIMERIC |
| Molecular Formula | C159H218ClN31O47S5 |
| Molecular Weight | 3511.39 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 23 / 24 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
CO[C@@H]1\C=C\C=C(C)\CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H]3CSCC4=CC5=CC(CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC6=C7C=CC=CC7=CC=C6)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC3=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=C(O)C=C9)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(=O)N[C@@H](CSC5)C(N)=O)C(C)(C)C)=C4)[C@]%10(C)O[C@H]%10[C@H](C)[C@@H]%11C[C@@]1(O)NC(=O)O%11
InChI
InChIKey=COJQDZWOCBJJKF-TYRFAYHZSA-N
InChI=1S/C159H218ClN31O47S5/c1-85-33-31-40-116(235-25)159(233)68-115(236-156(232)179-159)87(3)139-158(11,238-139)117(67-123(198)191(23)113-61-94(55-85)62-114(234-24)137(113)160)237-155(231)91(7)190(22)122(197)52-54-242-243-86(2)41-48-119(194)163-53-51-121(196)181(13)70-125(200)183(15)72-127(202)185(17)74-129(204)187(19)76-131(206)189(21)78-132(207)188(20)77-130(205)186(18)75-128(203)184(16)73-126(201)182(14)71-124(199)180(12)69-120(195)164-88(4)141(217)176-111-83-240-80-96-56-95-57-97(58-96)81-241-84-112(177-143(219)90(6)165-146(222)106(63-99-38-32-37-98-36-29-30-39-101(98)99)172-144(220)102(46-49-133(208)209)167-149(225)107(64-118(161)193)169-142(218)89(5)166-152(111)228)153(229)168-103(47-50-134(210)211)145(221)173-108(65-135(212)213)150(226)171-104(59-92-34-27-26-28-35-92)147(223)170-105(60-93-42-44-100(192)45-43-93)148(224)174-109(66-136(214)215)151(227)178-138(157(8,9)10)154(230)175-110(140(162)216)82-239-79-95/h26-40,42-45,56-58,61-62,86-91,102-112,115-117,138-139,192,233H,41,46-55,59-60,63-84H2,1-25H3,(H2,161,193)(H2,162,216)(H,163,194)(H,164,195)(H,165,222)(H,166,228)(H,167,225)(H,168,229)(H,169,218)(H,170,223)(H,171,226)(H,172,220)(H,173,221)(H,174,224)(H,175,230)(H,176,217)(H,177,219)(H,178,227)(H,179,232)(H,208,209)(H,210,211)(H,212,213)(H,214,215)/b40-31+,85-33+/t86?,87-,88+,89-,90-,91+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,115+,116-,117+,138-,139+,158+,159+/m1/s1
| Molecular Formula | C159H218ClN31O47S5 |
| Molecular Weight | 3511.39 |
| Charge | 0 |
| Count |
|
| Stereochemistry | EPIMERIC |
| Additional Stereochemistry | No |
| Defined Stereocenters | 23 / 24 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 19:24:25 GMT 2025
by
admin
on
Wed Apr 02 19:24:25 GMT 2025
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| Record UNII |
5HRZ7WFW3T
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| Record Status |
Validated (UNII)
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| Record Version |
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2227366-66-5
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admin on Wed Apr 02 19:24:25 GMT 2025 , Edited by admin on Wed Apr 02 19:24:25 GMT 2025
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5HRZ7WFW3T
Created by
admin on Wed Apr 02 19:24:25 GMT 2025 , Edited by admin on Wed Apr 02 19:24:25 GMT 2025
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168432171
Created by
admin on Wed Apr 02 19:24:25 GMT 2025 , Edited by admin on Wed Apr 02 19:24:25 GMT 2025
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TARGET->CONJUGATED TOXIN |
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TOXIN -> CONJUGATE |
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| Related Record | Type | Details | ||
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ACTIVE MOIETY |
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