DALBAVANCIN A0 HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C87H98Cl2N10O28.ClH
Molecular Weight	1839.126
Optical Activity	UNSPECIFIED
Defined Stereocenters	18 / 18
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DALBAVANCIN A0 HYDROCHLORIDE

Structure Search

SMILES

Cl.CN[C@@H]1C2=CC(OC3=CC(O)=C(Cl)C(=C3)[C@@H]4NC(=O)[C@@H](CC5=CC=C(OC6=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)CCCCCCCC(C)C)C(O)=O)C8=CC(=C6)[C@@H](NC4=O)C(=O)N[C@@H]9C%10=CC=C(O)C(=C%10)C%11=C(O[C@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%12O)C=C(O)C=C%11[C@H](NC(=O)[C@@H](NC9=O)[C@H](O)C%13=CC=C(O8)C(Cl)=C%13)C(=O)NCCCN(C)C)C=C5)NC1=O)=C(O)C=C2

InChI

InChIKey=QYUGPBNHCJRJSO-INFFIASBSA-N

InChI=1S/C87H98Cl2N10O28.ClH/c1-37(2)12-9-7-6-8-10-13-60(105)93-69-72(108)74(110)77(85(119)120)127-86(69)126-76-57-30-42-31-58(76)123-54-23-18-41(28-49(54)88)70(106)68-84(118)97-66(79(113)91-24-11-25-99(4)5)47-32-43(101)33-56(124-87-75(111)73(109)71(107)59(36-100)125-87)61(47)46-27-39(16-21-51(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-34-45(35-53(104)62(48)89)122-55-29-40(17-22-52(55)103)63(90-3)80(114)92-50(78(112)96-67)26-38-14-19-44(121-57)20-15-38;/h14-23,27-35,37,50,59,63-75,77,86-87,90,100-104,106-111H,6-13,24-26,36H2,1-5H3,(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);1H/t50-,59-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+;/m1./s1

HIDE SMILES / InChI