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

Details

Stereochemistry ABSOLUTE
Molecular Formula C89H102Cl2N10O28
Molecular Weight 1830.718
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN B2

SMILES

[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

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

Approval Year

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 Fri Dec 15 17:40:19 GMT 2023 , Edited by admin on Fri Dec 15 17:40:19 GMT 2023
PRIMARY
PUBCHEM
58621889
Created by admin on Fri Dec 15 17:40:19 GMT 2023 , Edited by admin on Fri Dec 15 17:40:19 GMT 2023
PRIMARY
CAS
871132-03-5
Created by admin on Fri Dec 15 17:40:19 GMT 2023 , Edited by admin on Fri Dec 15 17:40:19 GMT 2023
PRIMARY