(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide

C73H140I2N2O25 — CID 157281741

IUPAC(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)CCCN(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(CCCCCC/C=C\CCCCCCCC(=O)CCC[N+](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CI.CO.[I-]
InChIInChI=1S/C36H68NO12.C35H65NO12.CH3I.CH4O.HI/c1-25(19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(40)21-18-22-37(2,3)4)46-36-34(32(44)30(42)28(24-39)48-36)49-35-33(45)31(43)29(41)27(23-38)47-35;1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(39)20-17-21-36(2)3)45-35-33(31(43)29(41)27(23-38)47-35)48-34-32(44)30(42)28(40)26(22-37)46-34;2*1-2;/h5-6,25,27-36,38-39,41-45H,7-24H2,1-4H3;4-5,24,26-35,37-38,40-44H,6-23H2,1-3H3;1H3;2H,1H3;1H/q+1;;;;/p-1/b6-5-;5-4-;;;
InChIKeySHNANDZTBWQTCC-WZDVUWQMSA-M
MW1699.72 g/mol
LogP0.92
Rot. Bonds50

About (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide

(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide (PubChem CID 157281741) has the molecular formula C73H140I2N2O25 and a molecular weight of 1699.72 g/mol. Its IUPAC name is (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide.

Molecular Properties

Compound Name(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide
PubChem CID157281741
Molecular FormulaC73H140I2N2O25
Molecular Weight1699.72 g/mol
Exact Mass1698.78
IUPAC Name(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide
SMILESCC(CCCCCC/C=C\CCCCCCCC(=O)CCCN(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(CCCCCC/C=C\CCCCCCCC(=O)CCC[N+](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CI.CO.[I-]
InChIInChI=1S/C36H68NO12.C35H65NO12.CH3I.CH4O.HI/c1-25(19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(40)21-18-22-37(2,3)4)46-36-34(32(44)30(42)28(24-39)48-36)49-35-33(45)31(43)29(41)27(23-38)47-35;1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(39)20-17-21-36(2)3)45-35-33(31(43)29(41)27(23-38)47-35)48-34-32(44)30(42)28(40)26(22-37)46-34;2*1-2;/h5-6,25,27-36,38-39,41-45H,7-24H2,1-4H3;4-5,24,26-35,37-38,40-44H,6-23H2,1-3H3;1H3;2H,1H3;1H/q+1;;;;/p-1/b6-5-;5-4-;;;
InChIKeySHNANDZTBWQTCC-WZDVUWQMSA-M
XLogP0.92
TPSA414.67 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.72
LogP ≤ 50.92
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide with MolForge

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Related Compounds

(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one
CID 157181504
2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 118112366
2-[[(Z)-17-[(3R,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 53492693
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 101492345
(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 129143698
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89476011
(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 170458304
(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
CID 177427736
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-N-(2-phenylethyl)octadec-9-enamide
CID 11050856
[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-17-[(2R,3S,5S)-3-[(1S,2S)-1-(1,3-dihydroxypropan-2-yloxy)-2,3-dihydroxybutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
CID 121405161
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2S)-11-hydroxydodecan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 100915695
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378

Frequently Asked Questions

What is the IUPAC name of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide?
The IUPAC name of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide (CID 157281741) is (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide.
What is the SMILES notation for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide?
The canonical SMILES for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide is CC(CCCCCC/C=C\CCCCCCCC(=O)CCCN(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CC(CCCCCC/C=C\CCCCCCCC(=O)CCC[N+](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.CI.CO.[I-].
What is the InChIKey of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide?
The InChIKey is SHNANDZTBWQTCC-WZDVUWQMSA-M. The full InChI is InChI=1S/C36H68NO12.C35H65NO12.CH3I.CH4O.HI/c1-25(19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-26(40)21-18-22-37(2,3)4)46-36-34(32(44)30(42)28(24-39)48-36)49-35-33(45)31(43)29(41)27(23-38)47-35;1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(39)20-17-21-36(2)3)45-35-33(31(43)29(41)27(23-38)47-35)48-34-32(44)30(42)28(40)26(22-37)46-34;2*1-2;/h5-6,25,27-36,38-39,41-45H,7-24H2,1-4H3;4-5,24,26-35,37-38,40-44H,6-23H2,1-3H3;1H3;2H,1H3;1H/q+1;;;;/p-1/b6-5-;5-4-;;;.
What are the key properties of (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide?
(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide has a molecular weight of 1699.72 g/mol, XLogP of 0.92, 50 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one;[(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxohenicos-12-enyl]-trimethylazanium;iodomethane;methanol;iodide is sourced from PubChem (CID 157281741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).