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Details

Stereochemistry ABSOLUTE
Molecular Formula C112H142ClN21O35.2ClH
Molecular Weight 2450.82
Optical Activity UNSPECIFIED
Defined Stereocenters 25 / 25
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Ramoplanin A'1 dihydrochloride

SMILES

Cl.Cl.CCC\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=YLJTUGLFLOWBOF-PFODNNGTSA-N
InChI=1S/C112H142ClN21O35.2ClH/c1-8-9-10-11-15-22-79(145)120-75(50-78(116)144)101(156)134-90-94(95(117)150)169-111(166)89(64-33-44-76(143)70(113)49-64)133-96(151)54(4)119-99(154)73(47-53(2)3)121-80(146)51-118-102(157)84(59-23-34-65(139)35-24-59)129-105(160)83(57(7)138)127-107(162)86(63-31-42-69(43-32-63)167-112-93(149)92(148)91(147)77(52-135)168-112)128-98(153)71(20-16-45-114)122-100(155)74(48-58-18-13-12-14-19-58)124-103(158)81(55(5)136)126-108(163)87(61-27-38-67(141)39-28-61)131-109(164)88(62-29-40-68(142)41-30-62)130-104(159)82(56(6)137)125-97(152)72(21-17-46-115)123-106(161)85(132-110(90)165)60-25-36-66(140)37-26-60;;/h10-15,18-19,22-44,49,53-57,71-75,77,81-94,112,135-143,147-149H,8-9,16-17,20-21,45-48,50-52,114-115H2,1-7H3,(H2,116,144)(H2,117,150)(H,118,157)(H,119,154)(H,120,145)(H,121,146)(H,122,155)(H,123,161)(H,124,158)(H,125,152)(H,126,163)(H,127,162)(H,128,153)(H,129,160)(H,130,159)(H,131,164)(H,132,165)(H,133,151)(H,134,156);2*1H/b11-10+,22-15-;;/t54-,55+,56-,57-,71-,72-,73+,74+,75+,77-,81+,82-,83-,84+,85-,86+,87-,88+,89+,90+,91-,92+,93+,94+,112+;;/m1../s1

HIDE SMILES / InChI

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

Molecular Formula C112H142ClN21O35
Molecular Weight 2377.899
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 25 / 25
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:18:25 GMT 2023
Edited
by admin
on Sat Dec 16 20:18:25 GMT 2023
Record UNII
XH99V7K54R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ramoplanin A'1 dihydrochloride
Common Name English
Code System Code Type Description
FDA UNII
XH99V7K54R
Created by admin on Sat Dec 16 20:18:25 GMT 2023 , Edited by admin on Sat Dec 16 20:18:25 GMT 2023
PRIMARY
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