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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 A1

SMILES

CCCCCCCCCCC(=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=UUALEEASHNWJRN-FEQCXGSMSA-N
InChI=1S/C87H98Cl2N10O28/c1-5-6-7-8-9-10-11-12-14-60(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/h15-24,28-36,50,59,63-75,77,86-87,90,100-104,106-111H,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)/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 02:07:42 UTC 2021
Edited
by admin
on Sat Jun 26 02:07:42 UTC 2021
Record UNII
BYR2SR3AIG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DALBAVANCIN A1
Common Name English
RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((1-OXOUNDECYL)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
PUBCHEM
22834587
Created by admin on Sat Jun 26 02:07:42 UTC 2021 , Edited by admin on Sat Jun 26 02:07:42 UTC 2021
PRIMARY
CAS
171500-80-4
Created by admin on Sat Jun 26 02:07:42 UTC 2021 , Edited by admin on Sat Jun 26 02:07:42 UTC 2021
PRIMARY
FDA UNII
BYR2SR3AIG
Created by admin on Sat Jun 26 02:07:42 UTC 2021 , Edited by admin on Sat Jun 26 02:07:42 UTC 2021
PRIMARY
Related Record Type Details
ACTIVE MOIETY