U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C120H156ClN21O40.2ClH
Molecular Weight 2641.014
Optical Activity UNSPECIFIED
Defined Stereocenters 30 / 30
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Ramoplanin A3 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@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)C=C6)[C@@H](C)O)C9=CC=C(O)C=C9)C%10=CC(Cl)=C(O)C=C%10)C(N)=O

InChI

InChIKey=YAQVJHIRZCXVSD-IYXXTDTLSA-N
InChI=1S/C120H156ClN21O40.2ClH/c1-55(2)18-12-9-10-15-23-83(154)128-78(51-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-34-45-79(152)73(121)50-67)141-103(162)57(5)127-106(165)76(48-56(3)4)129-84(155)52-126-109(168)88(62-24-35-68(148)36-25-62)137-112(171)87(60(8)147)135-114(173)90(66-32-43-72(44-33-66)178-120-101(98(159)96(157)81(54-144)180-120)182-119-99(160)97(158)95(156)80(53-143)179-119)136-105(164)74(21-16-46-122)130-107(166)77(49-61-19-13-11-14-20-61)132-110(169)85(58(6)145)134-115(174)91(64-28-39-70(150)40-29-64)139-116(175)92(65-30-41-71(151)42-31-65)138-111(170)86(59(7)146)133-104(163)75(22-17-47-123)131-113(172)89(140-117(94)176)63-26-37-69(149)38-27-63;;/h9-11,13-15,19-20,23-45,50,55-60,74-78,80-81,85-101,119-120,143-152,156-160H,12,16-18,21-22,46-49,51-54,122-123H2,1-8H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167);2*1H/b10-9+,23-15-;;/t57-,58+,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88+,89-,90+,91-,92+,93+,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+;;/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 C120H156ClN21O40
Molecular Weight 2568.092
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 30 / 30
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:18:08 GMT 2023
Edited
by admin
on Sat Dec 16 20:18:08 GMT 2023
Record UNII
6U3HCY6FET
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ramoplanin A3 dihydrochloride
Common Name English
Code System Code Type Description
FDA UNII
6U3HCY6FET
Created by admin on Sat Dec 16 20:18:08 GMT 2023 , Edited by admin on Sat Dec 16 20:18:08 GMT 2023
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