3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid

C21H39NO8S2 — CID 126707684

IUPAC3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid
SMILESCON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)C(OC(CC2CCCCC2)C(=O)O)C1O
InChIInChI=1S/C21H39NO8S2/c1-28-22(8-5-10-32-11-9-31)20-18(25)19(17(24)16(13-23)30-20)29-15(21(26)27)12-14-6-3-2-4-7-14/h14-20,23-25,31H,2-13H2,1H3,(H,26,27)/t15?,16?,17-,18?,19?,20+/m0/s1
InChIKeyWMJAKKMMGRFMBT-IPIVQFTASA-N
MW497.68 g/mol
LogP1.15
Rot. Bonds14

About 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid

3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid (PubChem CID 126707684) has the molecular formula C21H39NO8S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid
PubChem CID126707684
Molecular FormulaC21H39NO8S2
Molecular Weight497.68 g/mol
Exact Mass497.21
IUPAC Name3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid
SMILESCON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)C(OC(CC2CCCCC2)C(=O)O)C1O
InChIInChI=1S/C21H39NO8S2/c1-28-22(8-5-10-32-11-9-31)20-18(25)19(17(24)16(13-23)30-20)29-15(21(26)27)12-14-6-3-2-4-7-14/h14-20,23-25,31H,2-13H2,1H3,(H,26,27)/t15?,16?,17-,18?,19?,20+/m0/s1
InChIKeyWMJAKKMMGRFMBT-IPIVQFTASA-N
XLogP1.15
TPSA128.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;(3S,4S,6R)-4-(2-cyclohexylethoxy)-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxane-3,5-diol;(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160791814
(2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126707682
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 71717225
(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 159149223
(2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126707561
(3R,6R)-6-[(3S,6R)-2-ethyl-5-hydroxy-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]-3-methyloxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
CID 126707679
sodium (2R)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoate
CID 23669273
benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 15489422
3-cyclohexyl-2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(phenylcarbamoylamino)methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
CID 58091331
3-cyclohexyl-2-[2-[2-[(ethylcarbamoylamino)methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 58091284
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 161134563
2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 155005749

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid?
The IUPAC name of 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid (CID 126707684) is 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid is CON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)C(OC(CC2CCCCC2)C(=O)O)C1O.
What is the InChIKey of 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid?
The InChIKey is WMJAKKMMGRFMBT-IPIVQFTASA-N. The full InChI is InChI=1S/C21H39NO8S2/c1-28-22(8-5-10-32-11-9-31)20-18(25)19(17(24)16(13-23)30-20)29-15(21(26)27)12-14-6-3-2-4-7-14/h14-20,23-25,31H,2-13H2,1H3,(H,26,27)/t15?,16?,17-,18?,19?,20+/m0/s1.
What are the key properties of 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid?
3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid has a molecular weight of 497.68 g/mol, XLogP of 1.15, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 126707684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).