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

Details

Stereochemistry ABSOLUTE
Molecular Formula 5C88H100Cl2N10O28.8ClH
Molecular Weight 9375.147
Optical Activity UNSPECIFIED
Defined Stereocenters 90 / 90
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN B1 HYDROCHLORIDE

SMILES

Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.[H][C@@]1(NC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C3OC4=CC=C(C[C@H]5NC(=O)[C@H](NC)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)CCCCCCCCCCC)[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](NC)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)CCCCCCCCCCC)[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](NC)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)CCCCCCCCCCC)[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](NC)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)CCCCCCCCCCC)[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](NC)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=RCJAZPZRAROQAD-XERKAGHASA-N
InChI=1S/5C88H100Cl2N10O28.8ClH/c5*1-5-6-7-8-9-10-11-12-13-15-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-32-43-33-59(77)124-55-25-20-42(30-50(55)89)71(107)69-85(119)98-67(80(114)92-26-14-27-100(3)4)48-34-44(102)35-57(125-88-76(112)74(110)72(108)60(38-101)126-88)62(48)47-29-40(18-23-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-36-46(37-54(105)63(49)90)123-56-31-41(19-24-53(56)104)64(91-2)81(115)93-51(79(113)97-68)28-39-16-21-45(122-58)22-17-39;;;;;;;;/h5*16-25,29-37,51,60,64-76,78,87-88,91,101-105,107-112H,5-15,26-28,38H2,1-4H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121);8*1H/t5*51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+;;;;;;;;/m11111......../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 C88H100Cl2N10O28
Molecular Weight 1816.692
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 19:29:00 UTC 2023
Edited
by admin
on Thu Jul 06 19:29:00 UTC 2023
Record UNII
VFB8SJP4RO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN B1 HYDROCHLORIDE
Common Name English
DALBAVANCIN B1 HYDROCHLORIDE (5:8)
Common Name English
Code System Code Type Description
FDA UNII
VFB8SJP4RO
Created by admin on Thu Jul 06 19:29:00 UTC 2023 , Edited by admin on Thu Jul 06 19:29:00 UTC 2023
PRIMARY
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