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Details

Stereochemistry ABSOLUTE
Molecular Formula 5C87H98Cl2N10O28.8ClH
Molecular Weight 9305.014
Optical Activity UNSPECIFIED
Defined Stereocenters 90 / 90
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN A1 HYDROCHLORIDE

SMILES

Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.CCCCCCCCCCC(=O)N[C@@H]1[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(O)=C(Cl)C(=C7)[C@H](NC5=O)C(=O)N[C@@H]8C(C=C2OC9=CC=C(C=C9Cl)[C@@H](O)[C@@H]%10NC(=O)[C@H](NC8=O)C%11=CC=C(O)C(=C%11)C%12=C(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)C=C(O)C=C%12[C@H](NC%10=O)C(=O)NCCCN(C)C)=C3)=C(O)C=C6)C=C4)C(O)=O.CCCCCCCCCCC(=O)N[C@@H]%14[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(O)=C(Cl)C(=C%20)[C@H](NC%18=O)C(=O)N[C@@H]%21C(C=C%15OC%22=CC=C(C=C%22Cl)[C@@H](O)[C@@H]%23NC(=O)[C@H](NC%21=O)C%24=CC=C(O)C(=C%24)C%25=C(O[C@H]%26O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%26O)C=C(O)C=C%25[C@H](NC%23=O)C(=O)NCCCN(C)C)=C%16)=C(O)C=C%19)C=C%17)C(O)=O.CCCCCCCCCCC(=O)N[C@@H]%27[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(O)=C(Cl)C(=C%33)[C@H](NC%31=O)C(=O)N[C@@H]%34C(C=C%28OC%35=CC=C(C=C%35Cl)[C@@H](O)[C@@H]%36NC(=O)[C@H](NC%34=O)C%37=CC=C(O)C(=C%37)C%38=C(O[C@H]%39O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%39O)C=C(O)C=C%38[C@H](NC%36=O)C(=O)NCCCN(C)C)=C%29)=C(O)C=C%32)C=C%30)C(O)=O.CCCCCCCCCCC(=O)N[C@@H]%40[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(O)=C(Cl)C(=C%46)[C@H](NC%44=O)C(=O)N[C@@H]%47C(C=C%41OC%48=CC=C(C=C%48Cl)[C@@H](O)[C@@H]%49NC(=O)[C@H](NC%47=O)C%50=CC=C(O)C(=C%50)C%51=C(O[C@H]%52O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%52O)C=C(O)C=C%51[C@H](NC%49=O)C(=O)NCCCN(C)C)=C%42)=C(O)C=C%45)C=C%43)C(O)=O.CCCCCCCCCCC(=O)N[C@@H]%53[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(O)=C(Cl)C(=C%59)[C@H](NC%57=O)C(=O)N[C@@H]%60C(C=C%54OC%61=CC=C(C=C%61Cl)[C@@H](O)[C@@H]%62NC(=O)[C@H](NC%60=O)C%63=CC=C(O)C(=C%63)C%64=C(O[C@H]%65O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%65O)C=C(O)C=C%64[C@H](NC%62=O)C(=O)NCCCN(C)C)=C%55)=C(O)C=C%58)C=C%56)C(O)=O

InChI

InChIKey=MQVCEBIOFIUZDQ-BBMAAFOLSA-N
InChI=1S/5C87H98Cl2N10O28.8ClH/c5*1-5-6-7-8-9-10-11-12-14-60(105)93-69-72(108)74(110)77(85(119)120)127-86(69)126-76-57-31-42-32-58(76)123-54-24-19-41(29-49(54)88)70(106)68-84(118)97-66(79(113)91-25-13-26-99(3)4)47-33-43(101)34-56(124-87-75(111)73(109)71(107)59(37-100)125-87)61(47)46-28-39(17-22-51(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-35-45(36-53(104)62(48)89)122-55-30-40(18-23-52(55)103)63(90-2)80(114)92-50(78(112)96-67)27-38-15-20-44(121-57)21-16-38;;;;;;;;/h5*15-24,28-36,50,59,63-75,77,86-87,90,100-104,106-111H,5-14,25-27,37H2,1-4H3,(H,91,113)(H,92,114)(H,93,105)(H,94,116)(H,95,117)(H,96,112)(H,97,118)(H,98,115)(H,119,120);8*1H/t5*50-,59-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+;;;;;;;;/m11111......../s1

HIDE SMILES / InChI

Molecular Formula C87H98Cl2N10O28
Molecular Weight 1802.665
Charge 0
Count
MOL RATIO 5 MOL RATIO (average)
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
MOL RATIO 8 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
T02D4M8LWN
Record Status Validated (UNII)
Record Version