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Details

Stereochemistry ABSOLUTE
Molecular Formula C87H98Cl2N10O28
Molecular Weight 1802.6685
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DALBAVANCIN A0

SMILES

CC(C)CCCCCCCC(=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)NC)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=URGMGIBWPBHRCL-FEQCXGSMSA-N
InChI=1S/C87H98Cl2N10O28/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)/t50-,59-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+/m1/s1

HIDE SMILES / InChI

Molecular Formula C87H98Cl2N10O28
Molecular Weight 1802.6685
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 02:13:14 UTC 2021
Edited
by admin
on Sat Jun 26 02:13:14 UTC 2021
Record UNII
6573SA4HFN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN A0
Common Name English
RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((9-METHYL-1-OXODECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-38-(((3-(DIMETHYLAMINO)PROPYL)AMINO)CARBONYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL-
Systematic Name English
Code System Code Type Description
FDA UNII
6573SA4HFN
Created by admin on Sat Jun 26 02:13:14 UTC 2021 , Edited by admin on Sat Jun 26 02:13:14 UTC 2021
PRIMARY
PUBCHEM
22834586
Created by admin on Sat Jun 26 02:13:14 UTC 2021 , Edited by admin on Sat Jun 26 02:13:14 UTC 2021
PRIMARY
CAS
171500-81-5
Created by admin on Sat Jun 26 02:13:14 UTC 2021 , Edited by admin on Sat Jun 26 02:13:14 UTC 2021
PRIMARY
Related Record Type Details
ACTIVE MOIETY