disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide

C70H119INa2O20S2 — CID 165026614

IUPACdisodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide
SMILESC.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.I.O=S(=O)=O.O=S(=O)=O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.[H][H].[Na+].[Na+]
InChIInChI=1S/2C20H32O3.C19H29O3.C10H19O5.CH4.HI.2Na.2O3S.H2/c2*1-5-7-13-21-20-19(16(4)15(3)18(6-2)23-20)22-14-17-11-9-8-10-12-17;1-5-6-12-20-19-18(15(3)14(2)16(4)22-19)21-13-17-10-8-7-9-11-17;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;;;;;2*1-4(2)3;/h2*8-12,15-16,18-20H,5-7,13-14H2,1-4H3;7-11,14-16,18-19H,4-6,12-13H2,1-3H3;6-13H,2-5H2,1H3;1H4;1H;;;;;1H/q;;2*-1;;;2*+1;;;/t2*15-,16-,18+,19+,20-;14-,15-,16+,18+,19-;6-,7-,8+,9-,10+;;;;;;;/m0001......./s1
InChIKeyMGBDHMHANWXVOI-CXDKTCGISA-N
MW1517.72 g/mol
LogP6.76
Rot. Bonds27

About disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide

disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide (PubChem CID 165026614) has the molecular formula C70H119INa2O20S2 and a molecular weight of 1517.72 g/mol. Its IUPAC name is disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide.

Molecular Properties

Compound Namedisodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide
PubChem CID165026614
Molecular FormulaC70H119INa2O20S2
Molecular Weight1517.72 g/mol
Exact Mass1516.66
IUPAC Namedisodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide
SMILESC.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.I.O=S(=O)=O.O=S(=O)=O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.[H][H].[Na+].[Na+]
InChIInChI=1S/2C20H32O3.C19H29O3.C10H19O5.CH4.HI.2Na.2O3S.H2/c2*1-5-7-13-21-20-19(16(4)15(3)18(6-2)23-20)22-14-17-11-9-8-10-12-17;1-5-6-12-20-19-18(15(3)14(2)16(4)22-19)21-13-17-10-8-7-9-11-17;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;;;;;2*1-4(2)3;/h2*8-12,15-16,18-20H,5-7,13-14H2,1-4H3;7-11,14-16,18-19H,4-6,12-13H2,1-3H3;6-13H,2-5H2,1H3;1H4;1H;;;;;1H/q;;2*-1;;;2*+1;;;/t2*15-,16-,18+,19+,20-;14-,15-,16+,18+,19-;6-,7-,8+,9-,10+;;;;;;;/m0001......./s1
InChIKeyMGBDHMHANWXVOI-CXDKTCGISA-N
XLogP6.76
TPSA264.64 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.72
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
CID 59585089
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[(2S,4S,5R)-2-[(3S,4R,6R)-4-butoxy-5,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-ethyl-4-methyloxolan-3-yl] acetate
CID 167680469
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2R,4S,5S)-6-ethyl-2-heptoxy-4,5-dimethyloxan-3-ol
CID 163584230
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475

Frequently Asked Questions

What is the IUPAC name of disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide?
The IUPAC name of disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide (CID 165026614) is disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide.
What is the SMILES notation for disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide?
The canonical SMILES for disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide is C.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.CCCCO[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@H]1OCc1ccccc1.I.O=S(=O)=O.O=S(=O)=O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[CH2-][C@H]1O[C@H](OCCCC)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.[H][H].[Na+].[Na+].
What is the InChIKey of disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide?
The InChIKey is MGBDHMHANWXVOI-CXDKTCGISA-N. The full InChI is InChI=1S/2C20H32O3.C19H29O3.C10H19O5.CH4.HI.2Na.2O3S.H2/c2*1-5-7-13-21-20-19(16(4)15(3)18(6-2)23-20)22-14-17-11-9-8-10-12-17;1-5-6-12-20-19-18(15(3)14(2)16(4)22-19)21-13-17-10-8-7-9-11-17;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;;;;;2*1-4(2)3;/h2*8-12,15-16,18-20H,5-7,13-14H2,1-4H3;7-11,14-16,18-19H,4-6,12-13H2,1-3H3;6-13H,2-5H2,1H3;1H4;1H;;;;;1H/q;;2*-1;;;2*+1;;;/t2*15-,16-,18+,19+,20-;14-,15-,16+,18+,19-;6-,7-,8+,9-,10+;;;;;;;/m0001......./s1.
What are the key properties of disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide?
disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide has a molecular weight of 1517.72 g/mol, XLogP of 6.76, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis((2S,3R,4S,5S,6R)-2-butoxy-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxane);(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyl-4,5-dimethyl-3-phenylmethoxyoxane;(2S,3R,4S,5S,6R)-2-butoxy-6-methanidyloxane-3,4,5-triol;methane;molecular hydrogen;bis(sulfur trioxide);hydroiodide is sourced from PubChem (CID 165026614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).