disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide

C44H86Na2O8 — CID 157364749

IUPACdisodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide
SMILESCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](CCCCCC)C(=O)[O-].CCCCCCCCCCC[C@@H]1C[C@H](O)[C@H](CCCCCC)C(=O)O1.[Na+].[Na+].[OH-]
InChIInChI=1S/C22H44O4.C22H42O3.2Na.H2O/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2;1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2;;;/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);19-21,23H,3-18H2,1-2H3;;;1H2/q;;2*+1;/p-2/t2*19-,20+,21+;;;/m11.../s1
InChIKeyBJAXPVQTVQSMKX-IDDANLRJSA-L
MW789.14 g/mol
LogP4.36
Rot. Bonds34

About disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide

disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide (PubChem CID 157364749) has the molecular formula C44H86Na2O8 and a molecular weight of 789.14 g/mol. Its IUPAC name is disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide.

Molecular Properties

Compound Namedisodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide
PubChem CID157364749
Molecular FormulaC44H86Na2O8
Molecular Weight789.14 g/mol
Exact Mass788.61
IUPAC Namedisodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide
SMILESCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](CCCCCC)C(=O)[O-].CCCCCCCCCCC[C@@H]1C[C@H](O)[C@H](CCCCCC)C(=O)O1.[Na+].[Na+].[OH-]
InChIInChI=1S/C22H44O4.C22H42O3.2Na.H2O/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2;1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2;;;/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);19-21,23H,3-18H2,1-2H3;;;1H2/q;;2*+1;/p-2/t2*19-,20+,21+;;;/m11.../s1
InChIKeyBJAXPVQTVQSMKX-IDDANLRJSA-L
XLogP4.36
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.14
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide with MolForge

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Related Compounds

3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
CID 91972233
2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate
CID 155629715
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801683
(3R,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801684

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide?
The IUPAC name of disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide (CID 157364749) is disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide.
What is the SMILES notation for disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide?
The canonical SMILES for disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide is CCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](CCCCCC)C(=O)[O-].CCCCCCCCCCC[C@@H]1C[C@H](O)[C@H](CCCCCC)C(=O)O1.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide?
The InChIKey is BJAXPVQTVQSMKX-IDDANLRJSA-L. The full InChI is InChI=1S/C22H44O4.C22H42O3.2Na.H2O/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2;1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2;;;/h19-21,23-24H,3-18H2,1-2H3,(H,25,26);19-21,23H,3-18H2,1-2H3;;;1H2/q;;2*+1;/p-2/t2*19-,20+,21+;;;/m11.../s1.
What are the key properties of disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide?
disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide has a molecular weight of 789.14 g/mol, XLogP of 4.36, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide is sourced from PubChem (CID 157364749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).