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Details

Stereochemistry ABSOLUTE
Molecular Formula C89H102Cl2N10O28
Molecular Weight 1830.7217
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN B2

SMILES

CC(C)CCCCCCCCC(=N[C@]1([H])[C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O[C@@]1([H])Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@]([H])([C@@]6([H])C(=N[C@@]([H])(c7cc(cc(c7-c8cc(ccc8O)[C@]([H])(C(=N6)O)N=C([C@]4([H])N=C([C@]9([H])c%10cc(cc(c%10Cl)O)Oc%11cc(ccc%11O)[C@]([H])(C(=N[C@]([H])(Cc%12ccc(cc%12)O3)C(=N9)O)O)N(C)C)O)O)O[C@]%13([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(CO)O%13)O)O)O)O)C(=NCCCN(C)C)O)O)O)O)O)O

InChI

InChIKey=HYBKIYPGHBKLQU-QKBDIYCHSA-N
InChI=1S/C89H102Cl2N10O28/c1-39(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/h16-25,29-37,39,52,61,65-77,79,88-89,102-106,108-113H,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)/t52-,61-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74-,75+,76+,77+,79+,88-,89+/m1/s1

HIDE SMILES / InChI

Molecular Formula C89H102Cl2N10O28
Molecular Weight 1830.7217
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 11:28:06 UTC 2021
Edited
by admin
on Sat Jun 26 11:28:06 UTC 2021
Record UNII
546TV13NE8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN B2
Common Name English
N15-METHYL DALBAVANCIN B0
Common Name English
Code System Code Type Description
FDA UNII
546TV13NE8
Created by admin on Sat Jun 26 11:28:06 UTC 2021 , Edited by admin on Sat Jun 26 11:28:06 UTC 2021
PRIMARY
PUBCHEM
58621889
Created by admin on Sat Jun 26 11:28:06 UTC 2021 , Edited by admin on Sat Jun 26 11:28:06 UTC 2021
PRIMARY
CAS
871132-03-5
Created by admin on Sat Jun 26 11:28:06 UTC 2021 , Edited by admin on Sat Jun 26 11:28:06 UTC 2021
PRIMARY
Related Record Type Details
ACTIVE MOIETY