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

Details

Stereochemistry ABSOLUTE
Molecular Formula 5C89H102Cl2N10O28.8ClH
Molecular Weight 9445.279
Optical Activity UNSPECIFIED
Defined Stereocenters 90 / 90
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN B2 HYDROCHLORIDE

SMILES

Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.[H][C@@]1(NC(=O)CCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C3OC4=CC=C(C[C@H]5NC(=O)[C@H](N(C)C)C6=CC(OC7=CC([C@H](NC5=O)C(=O)N[C@@H]8C(C=C2OC9=C(Cl)C=C(C=C9)[C@@H](O)[C@@H]%10NC(=O)[C@H](NC8=O)C%11=CC(=C(O)C=C%11)C%12=C(C=C(O)C=C%12O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)[C@H](NC%10=O)C(=O)NCCCN(C)C)=C3)=C(Cl)C(O)=C7)=C(O)C=C6)C=C4)C(O)=O.[H][C@@]%14(NC(=O)CCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O[C@H]%14OC%15=C%16OC%17=CC=C(C[C@H]%18NC(=O)[C@H](N(C)C)C%19=CC(OC%20=CC([C@H](NC%18=O)C(=O)N[C@@H]%21C(C=C%15OC%22=C(Cl)C=C(C=C%22)[C@@H](O)[C@@H]%23NC(=O)[C@H](NC%21=O)C%24=CC(=C(O)C=C%24)C%25=C(C=C(O)C=C%25O[C@H]%26O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%26O)[C@H](NC%23=O)C(=O)NCCCN(C)C)=C%16)=C(Cl)C(O)=C%20)=C(O)C=C%19)C=C%17)C(O)=O.[H][C@@]%27(NC(=O)CCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O[C@H]%27OC%28=C%29OC%30=CC=C(C[C@H]%31NC(=O)[C@H](N(C)C)C%32=CC(OC%33=CC([C@H](NC%31=O)C(=O)N[C@@H]%34C(C=C%28OC%35=C(Cl)C=C(C=C%35)[C@@H](O)[C@@H]%36NC(=O)[C@H](NC%34=O)C%37=CC(=C(O)C=C%37)C%38=C(C=C(O)C=C%38O[C@H]%39O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%39O)[C@H](NC%36=O)C(=O)NCCCN(C)C)=C%29)=C(Cl)C(O)=C%33)=C(O)C=C%32)C=C%30)C(O)=O.[H][C@@]%40(NC(=O)CCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O[C@H]%40OC%41=C%42OC%43=CC=C(C[C@H]%44NC(=O)[C@H](N(C)C)C%45=CC(OC%46=CC([C@H](NC%44=O)C(=O)N[C@@H]%47C(C=C%41OC%48=C(Cl)C=C(C=C%48)[C@@H](O)[C@@H]%49NC(=O)[C@H](NC%47=O)C%50=CC(=C(O)C=C%50)C%51=C(C=C(O)C=C%51O[C@H]%52O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%52O)[C@H](NC%49=O)C(=O)NCCCN(C)C)=C%42)=C(Cl)C(O)=C%46)=C(O)C=C%45)C=C%43)C(O)=O.[H][C@@]%53(NC(=O)CCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H](O[C@H]%53OC%54=C%55OC%56=CC=C(C[C@H]%57NC(=O)[C@H](N(C)C)C%58=CC(OC%59=CC([C@H](NC%57=O)C(=O)N[C@@H]%60C(C=C%54OC%61=C(Cl)C=C(C=C%61)[C@@H](O)[C@@H]%62NC(=O)[C@H](NC%60=O)C%63=CC(=C(O)C=C%63)C%64=C(C=C(O)C=C%64O[C@H]%65O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%65O)[C@H](NC%62=O)C(=O)NCCCN(C)C)=C%55)=C(Cl)C(O)=C%59)=C(O)C=C%58)C=C%56)C(O)=O

InChI

InChIKey=FATPOJKTNNJYCL-UTJFGVATSA-N
InChI=1S/5C89H102Cl2N10O28.8ClH/c5*1-39(2)14-11-9-7-8-10-12-15-62(107)94-70-74(110)76(112)79(87(121)122)129-88(70)128-78-59-32-44-33-60(78)125-56-25-20-43(30-51(56)90)72(108)69-85(119)98-67(81(115)92-26-13-27-100(3)4)49-34-45(103)35-58(126-89-77(113)75(111)73(109)61(38-102)127-89)63(49)48-29-41(18-23-53(48)104)65(82(116)99-69)95-83(117)66(44)96-84(118)68-50-36-47(37-55(106)64(50)91)124-57-31-42(19-24-54(57)105)71(101(5)6)86(120)93-52(80(114)97-68)28-40-16-21-46(123-59)22-17-40;;;;;;;;/h5*16-25,29-37,39,52,61,65-77,79,88-89,102-106,108-113H,7-15,26-28,38H2,1-6H3,(H,92,115)(H,93,120)(H,94,107)(H,95,117)(H,96,118)(H,97,114)(H,98,119)(H,99,116)(H,121,122);8*1H/t5*52-,61-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74-,75+,76+,77+,79+,88-,89+;;;;;;;;/m11111......../s1

HIDE SMILES / InChI

Molecular Formula C89H102Cl2N10O28
Molecular Weight 1830.718
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 1
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 Thu Jul 06 19:28:50 UTC 2023
Edited
by admin
on Thu Jul 06 19:28:50 UTC 2023
Record UNII
7D60FGO57L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN B2 HYDROCHLORIDE
Common Name English
DALBAVANCIN B2 HYDROCHLORIDE (5:8)
Common Name English
Code System Code Type Description
FDA UNII
7D60FGO57L
Created by admin on Thu Jul 06 19:28:50 UTC 2023 , Edited by admin on Thu Jul 06 19:28:50 UTC 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY