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Details

Stereochemistry ABSOLUTE
Molecular Formula C113H144ClN21O35.2ClH
Molecular Weight 2464.847
Optical Activity UNSPECIFIED
Defined Stereocenters 25 / 25
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Ramoplanin A'2 dihydrochloride

SMILES

Cl.Cl.CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)C3=CC=C(O)C=C3)[C@@H](C)O)C4=CC=C(O)C=C4)C5=CC=C(O)C=C5)[C@H](C)O)C6=CC=C(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C=C6)[C@@H](C)O)C8=CC=C(O)C=C8)C9=CC(Cl)=C(O)C=C9)C(N)=O

InChI

InChIKey=FSACRKJSJLHIER-DSPDLFQJSA-N
InChI=1S/C113H144ClN21O35.2ClH/c1-53(2)17-11-9-14-22-80(146)121-76(50-79(117)145)102(157)135-91-95(96(118)151)170-112(167)90(65-33-44-77(144)71(114)49-65)134-97(152)55(5)120-100(155)74(47-54(3)4)122-81(147)51-119-103(158)85(60-23-34-66(140)35-24-60)130-106(161)84(58(8)139)128-108(163)87(64-31-42-70(43-32-64)168-113-94(150)93(149)92(148)78(52-136)169-113)129-99(154)72(20-15-45-115)123-101(156)75(48-59-18-12-10-13-19-59)125-104(159)82(56(6)137)127-109(164)88(62-27-38-68(142)39-28-62)132-110(165)89(63-29-40-69(143)41-30-63)131-105(160)83(57(7)138)126-98(153)73(21-16-46-116)124-107(162)86(133-111(91)166)61-25-36-67(141)37-26-61;;/h9-14,18-19,22-44,49,53-58,72-76,78,82-95,113,136-144,148-150H,15-17,20-21,45-48,50-52,115-116H2,1-8H3,(H2,117,145)(H2,118,151)(H,119,158)(H,120,155)(H,121,146)(H,122,147)(H,123,156)(H,124,162)(H,125,159)(H,126,153)(H,127,164)(H,128,163)(H,129,154)(H,130,161)(H,131,160)(H,132,165)(H,133,166)(H,134,152)(H,135,157);2*1H/b11-9+,22-14-;;/t55-,56+,57-,58-,72-,73-,74+,75+,76+,78-,82+,83-,84-,85+,86-,87+,88-,89+,90+,91+,92-,93+,94+,95+,113+;;/m1../s1

HIDE SMILES / InChI

Molecular Formula C113H144ClN21O35
Molecular Weight 2391.925
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 25 / 25
E/Z Centers 2
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:16:58 GMT 2023
Edited
by admin
on Sat Dec 16 20:16:58 GMT 2023
Record UNII
Z2Q77M57UX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ramoplanin A'2 dihydrochloride
Common Name English
Code System Code Type Description
FDA UNII
Z2Q77M57UX
Created by admin on Sat Dec 16 20:16:58 GMT 2023 , Edited by admin on Sat Dec 16 20:16:58 GMT 2023
PRIMARY
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