[(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

C37H55O66P15-30 — CID 163475202

IUPAC[(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
SMILESCC1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](C)[C@H](OCCOCCO[C@@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]2C)[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OCCOCCO[C@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H]2OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C19H43O31P7.C18H42O35P8/c1-8-11(13(44-51(20,21)22)10(3)15(46-53(26,27)28)14(8)45-52(23,24)25)42-6-4-41-5-7-43-12-9(2)16(47-54(29,30)31)18(49-56(35,36)37)19(50-57(38,39)40)17(12)48-55(32,33)34;1-7-9(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/h8-19H,4-7H2,1-3H3,(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40);7-18H,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)/p-30/t8-,9-,10?,11-,12-,13-,14+,15-,16?,17+,18+,19-;7-,8-,9+,10-,11+,12+,13-,14+,15-,16-,17-,18-/m01/s1
InChIKeyBZVIVNYRFZNBHI-QILHQJPESA-A
MW2020.39 g/mol
LogP-24.01
Rot. Bonds46

About [(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

[(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 (PubChem CID 163475202) has the molecular formula C37H55O66P15-30 and a molecular weight of 2020.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163475202
Molecular FormulaC37H55O66P15-30
Molecular Weight2020.39 g/mol
Exact Mass2019.72
IUPAC Name[(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
SMILESCC1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](C)[C@H](OCCOCCO[C@@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]2C)[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OCCOCCO[C@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H]2OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C19H43O31P7.C18H42O35P8/c1-8-11(13(44-51(20,21)22)10(3)15(46-53(26,27)28)14(8)45-52(23,24)25)42-6-4-41-5-7-43-12-9(2)16(47-54(29,30)31)18(49-56(35,36)37)19(50-57(38,39)40)17(12)48-55(32,33)34;1-7-9(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/h8-19H,4-7H2,1-3H3,(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40);7-18H,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)/p-30/t8-,9-,10?,11-,12-,13-,14+,15-,16?,17+,18+,19-;7-,8-,9+,10-,11+,12+,13-,14+,15-,16-,17-,18-/m01/s1
InChIKeyBZVIVNYRFZNBHI-QILHQJPESA-A
XLogP-24.01
TPSA1141.68 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds46
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002020.39
LogP ≤ 5-24.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
[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
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
[(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
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
[(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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](C)[C@H](OCCOCCO[C@@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H]2C)[C@H]1OP(=O)([O-])[O-].C[C@@H]1[C@H](OCCOCCO[C@H]2[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](C)[C@H]2OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].
What is the InChIKey of [(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?
The InChIKey is BZVIVNYRFZNBHI-QILHQJPESA-A. The full InChI is InChI=1S/C19H43O31P7.C18H42O35P8/c1-8-11(13(44-51(20,21)22)10(3)15(46-53(26,27)28)14(8)45-52(23,24)25)42-6-4-41-5-7-43-12-9(2)16(47-54(29,30)31)18(49-56(35,36)37)19(50-57(38,39)40)17(12)48-55(32,33)34;1-7-9(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/h8-19H,4-7H2,1-3H3,(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40);7-18H,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)/p-30/t8-,9-,10?,11-,12-,13-,14+,15-,16?,17+,18+,19-;7-,8-,9+,10-,11+,12+,13-,14+,15-,16-,17-,18-/m01/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2020.39 g/mol, XLogP of -24.01, 46 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163475202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).