ISDA: 8UM0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X1F

IUPAC Name: 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H23 N O11

Molecular weight: 393.343

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits	2.0.7	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,3-diacetyloxy-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)C1(O)CC(O)C(NC(C)=O)C(O1)C(OC(C)=O)C(O)COC(C)=O
InChI	InChI	1.06	InChI=1S/C15H23NO11/c1-6(17)16-11-9(20)4-15(24,14(22)23)27-13(11)12(26-8(3)19)10(21)5-25-7(2)18/h9-13,20-21,24H,4-5H2,1-3H3,(H,16,17)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1
InChIKey	InChI	1.06	NIHNZVQGPXTJRU-FSTWUICMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)COC(C)=O)C(O)=O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)COC(C)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=O)C)(C(=O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)(C(=O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	91844998