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Details

Stereochemistry ABSOLUTE
Molecular Formula C114H146ClN21O35.2ClH
Molecular Weight 2478.874
Optical Activity UNSPECIFIED
Defined Stereocenters 25 / 25
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Ramoplanin A'3 dihydrochloride

SMILES

Cl.Cl.CC(C)CC\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=XYJVUWTXCFLXCS-HDNABMAZSA-N
InChI=1S/C114H146ClN21O35.2ClH/c1-54(2)18-12-9-10-15-23-81(147)122-77(51-80(118)146)103(158)136-92-96(97(119)152)171-113(168)91(66-34-45-78(145)72(115)50-66)135-98(153)56(5)121-101(156)75(48-55(3)4)123-82(148)52-120-104(159)86(61-24-35-67(141)36-25-61)131-107(162)85(59(8)140)129-109(164)88(65-32-43-71(44-33-65)169-114-95(151)94(150)93(149)79(53-137)170-114)130-100(155)73(21-16-46-116)124-102(157)76(49-60-19-13-11-14-20-60)126-105(160)83(57(6)138)128-110(165)89(63-28-39-69(143)40-29-63)133-111(166)90(64-30-41-70(144)42-31-64)132-106(161)84(58(7)139)127-99(154)74(22-17-47-117)125-108(163)87(134-112(92)167)62-26-37-68(142)38-27-62;;/h9-11,13-15,19-20,23-45,50,54-59,73-77,79,83-96,114,137-145,149-151H,12,16-18,21-22,46-49,51-53,116-117H2,1-8H3,(H2,118,146)(H2,119,152)(H,120,159)(H,121,156)(H,122,147)(H,123,148)(H,124,157)(H,125,163)(H,126,160)(H,127,154)(H,128,165)(H,129,164)(H,130,155)(H,131,162)(H,132,161)(H,133,166)(H,134,167)(H,135,153)(H,136,158);2*1H/b10-9+,23-15-;;/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93-,94+,95+,96+,114+;;/m1../s1

HIDE SMILES / InChI

Molecular Formula C114H146ClN21O35
Molecular Weight 2405.952
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 20:07:26 GMT 2023
Edited
by admin
on Sat Dec 16 20:07:26 GMT 2023
Record UNII
998GRC5LA9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ramoplanin A'3 dihydrochloride
Common Name English
Code System Code Type Description
FDA UNII
998GRC5LA9
Created by admin on Sat Dec 16 20:07:26 GMT 2023 , Edited by admin on Sat Dec 16 20:07:26 GMT 2023
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