ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate

C55H109O82P17-34 — CID 163709944

IUPACethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESCC.CC.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.C[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OCCOCCO[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OCCOCCOC2C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C18H42O35P8.C17H41O39P9.8C2H6O.2C2H6/c1-7-9(14(49-57(28,29)30)18(53-61(40,41)42)16(51-59(34,35)36)11(7)47-55(22,23)24)44-5-3-43-4-6-45-13-10(46-54(19,20)21)8(2)12(48-56(25,26)27)15(50-58(31,32)33)17(13)52-60(37,38)39;1-6-7(48-57(18,19)20)9(12(51-60(27,28)29)11(50-59(24,25)26)8(6)49-58(21,22)23)46-4-2-45-3-5-47-10-13(52-61(30,31)32)15(54-63(36,37)38)17(56-65(42,43)44)16(55-64(39,40)41)14(10)53-62(33,34)35;8*1-2-3;2*1-2/h7-18H,3-6H2,1-2H3,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42);6-17H,2-5H2,1H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44);8*3H,2H2,1H3;2*1-2H3/p-34/t7-,8-,9-,10-,11+,12-,13+,14+,15?,16+,17-,18-;6-,7-,8-,9+,10?,11-,12-,13?,14?,15-,16+,17?;;;;;;;;;;/m00........../s1
InChIKeyKIIGPNMLIZJMAB-SGFAXLRXSA-A
MW2608.95 g/mol
LogP-26.81
Rot. Bonds50

About ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate

ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate (PubChem CID 163709944) has the molecular formula C55H109O82P17-34 and a molecular weight of 2608.95 g/mol. Its IUPAC name is ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Nameethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
PubChem CID163709944
Molecular FormulaC55H109O82P17-34
Molecular Weight2608.95 g/mol
Exact Mass2608.01
IUPAC Nameethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESCC.CC.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.C[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OCCOCCO[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OCCOCCOC2C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C18H42O35P8.C17H41O39P9.8C2H6O.2C2H6/c1-7-9(14(49-57(28,29)30)18(53-61(40,41)42)16(51-59(34,35)36)11(7)47-55(22,23)24)44-5-3-43-4-6-45-13-10(46-54(19,20)21)8(2)12(48-56(25,26)27)15(50-58(31,32)33)17(13)52-60(37,38)39;1-6-7(48-57(18,19)20)9(12(51-60(27,28)29)11(50-59(24,25)26)8(6)49-58(21,22)23)46-4-2-45-3-5-47-10-13(52-61(30,31)32)15(54-63(36,37)38)17(56-65(42,43)44)16(55-64(39,40)41)14(10)53-62(33,34)35;8*1-2-3;2*1-2/h7-18H,3-6H2,1-2H3,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42);6-17H,2-5H2,1H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44);8*3H,2H2,1H3;2*1-2H3/p-34/t7-,8-,9-,10-,11+,12-,13+,14+,15?,16+,17-,18-;6-,7-,8-,9+,10?,11-,12-,13?,14?,15-,16+,17?;;;;;;;;;;/m00........../s1
InChIKeyKIIGPNMLIZJMAB-SGFAXLRXSA-A
XLogP-26.81
TPSA1448.36 Ų
H-Bond Donors8
H-Bond Acceptors82
Rotatable Bonds50
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002608.95
LogP ≤ 5-26.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1082

Computed Properties (RDKit)

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

Analyze ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate with MolForge

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Related Compounds

[(1R,2S,3S,4S,5S,6S)-2,5-dimethyl-3-[2-[2-[(1S,2S,3R,4R,5S,6R)-2-methyl-3,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,6-diphosphonatooxycyclohexyl] phosphate;[(1S,2R,3S,4S,5R,6R)-2-methyl-3-[2-[2-[(1R,2R,3R,4S,5R,6R)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163475202
[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 140650798
CID 162124337
CID 162124337
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane
CID 162124338
dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
CID 126963567
CID 126963567
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The IUPAC name of ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate (CID 163709944) is ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate is CC.CC.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.C[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OCCOCCO[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OCCOCCOC2C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].
What is the InChIKey of ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate?
The InChIKey is KIIGPNMLIZJMAB-SGFAXLRXSA-A. The full InChI is InChI=1S/C18H42O35P8.C17H41O39P9.8C2H6O.2C2H6/c1-7-9(14(49-57(28,29)30)18(53-61(40,41)42)16(51-59(34,35)36)11(7)47-55(22,23)24)44-5-3-43-4-6-45-13-10(46-54(19,20)21)8(2)12(48-56(25,26)27)15(50-58(31,32)33)17(13)52-60(37,38)39;1-6-7(48-57(18,19)20)9(12(51-60(27,28)29)11(50-59(24,25)26)8(6)49-58(21,22)23)46-4-2-45-3-5-47-10-13(52-61(30,31)32)15(54-63(36,37)38)17(56-65(42,43)44)16(55-64(39,40)41)14(10)53-62(33,34)35;8*1-2-3;2*1-2/h7-18H,3-6H2,1-2H3,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42);6-17H,2-5H2,1H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)(H2,42,43,44);8*3H,2H2,1H3;2*1-2H3/p-34/t7-,8-,9-,10-,11+,12-,13+,14+,15?,16+,17-,18-;6-,7-,8-,9+,10?,11-,12-,13?,14?,15-,16+,17?;;;;;;;;;;/m00........../s1.
What are the key properties of ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate?
ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate has a molecular weight of 2608.95 g/mol, XLogP of -26.81, 50 rotatable bonds, 8 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 163709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).