sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride

C17H33NaO8 — CID 174048200

IUPACsodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
SMILESCCCCCCCCCCOC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+]
InChIInChI=1S/C17H32O8.Na.H/c1-2-3-4-5-6-7-8-9-10-25-17(24)16(23)15(22)14(21)13(20)12(19)11-18;;/h12-15,18-22H,2-11H2,1H3;;/q;+1;-1/t12-,13-,14+,15-;;/m1../s1
InChIKeyOTSLVKSAAMMIBC-LRFIMVQDSA-N
MW388.43 g/mol
LogP-3.21
Rot. Bonds15

About sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride

sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride (PubChem CID 174048200) has the molecular formula C17H33NaO8 and a molecular weight of 388.43 g/mol. Its IUPAC name is sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride.

Molecular Properties

Compound Namesodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
PubChem CID174048200
Molecular FormulaC17H33NaO8
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Namesodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride
SMILESCCCCCCCCCCOC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+]
InChIInChI=1S/C17H32O8.Na.H/c1-2-3-4-5-6-7-8-9-10-25-17(24)16(23)15(22)14(21)13(20)12(19)11-18;;/h12-15,18-22H,2-11H2,1H3;;/q;+1;-1/t12-,13-,14+,15-;;/m1../s1
InChIKeyOTSLVKSAAMMIBC-LRFIMVQDSA-N
XLogP-3.21
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-3.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride with MolForge

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Related Compounds

butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11054052
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
ditridecyl oxalate
CID 18377796
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889

Frequently Asked Questions

What is the IUPAC name of sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride?
The IUPAC name of sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride (CID 174048200) is sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride.
What is the SMILES notation for sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride?
The canonical SMILES for sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride is CCCCCCCCCCOC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[H-].[Na+].
What is the InChIKey of sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride?
The InChIKey is OTSLVKSAAMMIBC-LRFIMVQDSA-N. The full InChI is InChI=1S/C17H32O8.Na.H/c1-2-3-4-5-6-7-8-9-10-25-17(24)16(23)15(22)14(21)13(20)12(19)11-18;;/h12-15,18-22H,2-11H2,1H3;;/q;+1;-1/t12-,13-,14+,15-;;/m1../s1.
What are the key properties of sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride?
sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride has a molecular weight of 388.43 g/mol, XLogP of -3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;decyl (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate;hydride is sourced from PubChem (CID 174048200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).