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

Details

Stereochemistry ABSOLUTE
Molecular Formula C119H154ClN21O40.2ClH
Molecular Weight 2626.988
Optical Activity UNSPECIFIED
Defined Stereocenters 30 / 30
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of RAMOPLANIN A2 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@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=MTAKEIJYZCQQGL-FUYHHWCWSA-N
InChI=1S/C119H154ClN21O40.2ClH/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62;;/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166);2*1H/b11-9+,22-14-;;/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+;;/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 C119H154ClN21O40
Molecular Weight 2554.066
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 30 / 30
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 08:46:48 GMT 2023
Edited
by admin
on Sat Dec 16 08:46:48 GMT 2023
Record UNII
56BJT19V25
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RAMOPLANIN A2 DIHYDROCHLORIDE
Common Name English
RAMOPLANIN A 1, 1-(N2-((2Z,4E)-7-METHYL-1-OXO-2,4-OCTADIENYL)-L-ASPARAGINE)-, DIHYDROCHLORIDE
Common Name English
RAMOPLANIN A 1, 1-(N2-(7-METHYL-1-OXO-2,4-OCTADIENYL)-L-ASPARAGINE)-, DIHYDROCHLORIDE, (Z,E)-
Common Name English
Code System Code Type Description
PUBCHEM
91800099
Created by admin on Sat Dec 16 08:46:48 GMT 2023 , Edited by admin on Sat Dec 16 08:46:48 GMT 2023
PRIMARY
CAS
124032-24-2
Created by admin on Sat Dec 16 08:46:48 GMT 2023 , Edited by admin on Sat Dec 16 08:46:48 GMT 2023
PRIMARY
FDA UNII
56BJT19V25
Created by admin on Sat Dec 16 08:46:48 GMT 2023 , Edited by admin on Sat Dec 16 08:46:48 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY