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

C39H74N2O19S4 — CID 160791814

IUPACcarbon 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
SMILESCON(CCCSCCS)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.CON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)[C@H](OCCC2CCCCC2)C1O.O=C=O
InChIInChI=1S/C20H39NO6S2.C18H35NO11S2.CO2/c1-25-21(9-5-12-29-13-11-28)20-18(24)19(17(23)16(14-22)27-20)26-10-8-15-6-3-2-4-7-15;1-27-19(3-2-5-32-6-4-31)17-14(25)13(24)16(10(8-21)28-17)30-18-15(26)12(23)11(22)9(7-20)29-18;2-1-3/h15-20,22-24,28H,2-14H2,1H3;9-18,20-26,31H,2-8H2,1H3;/t16?,17-,18?,19-,20+;9?,10?,11-,12-,13+,14?,15?,16+,17+,18-;/m00./s1
InChIKeySBXPXNKTTDDJNC-PCLZZXBFSA-N
MW1003.28 g/mol
LogP-2.36
Rot. Bonds25

About 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

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 (PubChem CID 160791814) has the molecular formula C39H74N2O19S4 and a molecular weight of 1003.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbon 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
PubChem CID160791814
Molecular FormulaC39H74N2O19S4
Molecular Weight1003.28 g/mol
Exact Mass1002.38
IUPAC Namecarbon 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
SMILESCON(CCCSCCS)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.CON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)[C@H](OCCC2CCCCC2)C1O.O=C=O
InChIInChI=1S/C20H39NO6S2.C18H35NO11S2.CO2/c1-25-21(9-5-12-29-13-11-28)20-18(24)19(17(23)16(14-22)27-20)26-10-8-15-6-3-2-4-7-15;1-27-19(3-2-5-32-6-4-31)17-14(25)13(24)16(10(8-21)28-17)30-18-15(26)12(23)11(22)9(7-20)29-18;2-1-3/h15-20,22-24,28H,2-14H2,1H3;9-18,20-26,31H,2-8H2,1H3;/t16?,17-,18?,19-,20+;9?,10?,11-,12-,13+,14?,15?,16+,17+,18-;/m00./s1
InChIKeySBXPXNKTTDDJNC-PCLZZXBFSA-N
XLogP-2.36
TPSA307.53 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.28
LogP ≤ 5-2.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
3-cyclohexyl-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-4-yl]oxypropanoic acid
CID 126707684
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 59843729
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 101018426
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-cyclohexyloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11774580
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91844988
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162955685
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156615253
2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435878
(2S,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124867413
(3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 134834579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON(CCCSCCS)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.CON(CCCSCCS)[C@@H]1OC(CO)[C@H](O)[C@H](OCCC2CCCCC2)C1O.O=C=O.
What is the InChIKey of 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?
The InChIKey is SBXPXNKTTDDJNC-PCLZZXBFSA-N. The full InChI is InChI=1S/C20H39NO6S2.C18H35NO11S2.CO2/c1-25-21(9-5-12-29-13-11-28)20-18(24)19(17(23)16(14-22)27-20)26-10-8-15-6-3-2-4-7-15;1-27-19(3-2-5-32-6-4-31)17-14(25)13(24)16(10(8-21)28-17)30-18-15(26)12(23)11(22)9(7-20)29-18;2-1-3/h15-20,22-24,28H,2-14H2,1H3;9-18,20-26,31H,2-8H2,1H3;/t16?,17-,18?,19-,20+;9?,10?,11-,12-,13+,14?,15?,16+,17+,18-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1003.28 g/mol, XLogP of -2.36, 25 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160791814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).