methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol

C60H75ClN4O25S9 — CID 158691840

IUPACmethanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol
SMILESCO.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSc2ccccn2)[C@H](O)[C@H](C)O1.CSSC.CSSCCO.CSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCCS
InChIInChI=1S/C35H36N2O13S2.C10H11NO5S2.C7H4ClNO4.C3H8OS2.C2H6OS.C2H6S2.CH4O/c1-16-29(40)19(37-34(45)48-10-11-51-52-23-8-3-4-9-36-23)12-24(49-16)50-21-14-35(46,22(39)15-38)13-18-26(21)33(44)28-27(31(18)42)30(41)17-6-5-7-20(47-2)25(17)32(28)43;1-17-18-7-6-15-10(12)16-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-6-3-2-4;3-1-2-4;1-3-4-2;1-2/h3-9,16,19,21,24,29,38,40,42,44,46H,10-15H2,1-2H3,(H,37,45);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3;3-4H,1-2H2;1-2H3;2H,1H3/t16-,19-,21-,24-,29+,35-;;;;;;/m0....../s1
InChIKeyIGLHBDCNNZJJAY-CJDUJBQXSA-N
MW1576.32 g/mol
LogP10.19
Rot. Bonds24

About methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol

methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol (PubChem CID 158691840) has the molecular formula C60H75ClN4O25S9 and a molecular weight of 1576.32 g/mol. Its IUPAC name is methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol.

Molecular Properties

Compound Namemethanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol
PubChem CID158691840
Molecular FormulaC60H75ClN4O25S9
Molecular Weight1576.32 g/mol
Exact Mass1574.19
IUPAC Namemethanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol
SMILESCO.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSc2ccccn2)[C@H](O)[C@H](C)O1.CSSC.CSSCCO.CSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCCS
InChIInChI=1S/C35H36N2O13S2.C10H11NO5S2.C7H4ClNO4.C3H8OS2.C2H6OS.C2H6S2.CH4O/c1-16-29(40)19(37-34(45)48-10-11-51-52-23-8-3-4-9-36-23)12-24(49-16)50-21-14-35(46,22(39)15-38)13-18-26(21)33(44)28-27(31(18)42)30(41)17-6-5-7-20(47-2)25(17)32(28)43;1-17-18-7-6-15-10(12)16-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-6-3-2-4;3-1-2-4;1-3-4-2;1-2/h3-9,16,19,21,24,29,38,40,42,44,46H,10-15H2,1-2H3,(H,37,45);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3;3-4H,1-2H2;1-2H3;2H,1H3/t16-,19-,21-,24-,29+,35-;;;;;;/m0....../s1
InChIKeyIGLHBDCNNZJJAY-CJDUJBQXSA-N
XLogP10.19
TPSA440.07 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.32
LogP ≤ 510.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol with MolForge

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Related Compounds

4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
CID 159803648
3-cyanopropyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 153371125
8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
CID 153020676
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
tert-butyl N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 66657117
(4-aminophenyl)methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 67476625
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 121459604
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511

Frequently Asked Questions

What is the IUPAC name of methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol?
The IUPAC name of methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol (CID 158691840) is methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol.
What is the SMILES notation for methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol?
The canonical SMILES for methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol is CO.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCCSSc2ccccn2)[C@H](O)[C@H](C)O1.CSSC.CSSCCO.CSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCCS.
What is the InChIKey of methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol?
The InChIKey is IGLHBDCNNZJJAY-CJDUJBQXSA-N. The full InChI is InChI=1S/C35H36N2O13S2.C10H11NO5S2.C7H4ClNO4.C3H8OS2.C2H6OS.C2H6S2.CH4O/c1-16-29(40)19(37-34(45)48-10-11-51-52-23-8-3-4-9-36-23)12-24(49-16)50-21-14-35(46,22(39)15-38)13-18-26(21)33(44)28-27(31(18)42)30(41)17-6-5-7-20(47-2)25(17)32(28)43;1-17-18-7-6-15-10(12)16-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-6-3-2-4;3-1-2-4;1-3-4-2;1-2/h3-9,16,19,21,24,29,38,40,42,44,46H,10-15H2,1-2H3,(H,37,45);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3;3-4H,1-2H2;1-2H3;2H,1H3/t16-,19-,21-,24-,29+,35-;;;;;;/m0....../s1.
What are the key properties of methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol?
methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol has a molecular weight of 1576.32 g/mol, XLogP of 10.19, 24 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-(methyldisulfanyl)ethanol;2-(methyldisulfanyl)ethyl (4-nitrophenyl) carbonate;(methyldisulfanyl)methane;(4-nitrophenyl) carbonochloridate;2-(pyridin-2-yldisulfanyl)ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate;2-sulfanylethanol is sourced from PubChem (CID 158691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).