[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate

C53H84O28S2 — CID 163163046

IUPAC[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate
SMILESCOC1C(O)C(COS(=O)(=O)O)OC(OC2COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(CC8(C)C7=CCC6C5(C)C)C9C(C)(O)CC=CC(C)(C)O)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C(O)C2O)C1O
InChIInChI=1S/C53H84O28S2/c1-23-39(79-43-36(58)32(54)27(20-71-43)75-45-38(60)40(70-9)33(55)28(76-45)22-73-82(64,65)66)35(57)37(59)44(74-23)80-41-34(56)29(81-83(67,68)69)21-72-46(41)78-31-14-17-50(6)24-13-18-53-42(52(8,63)16-10-15-48(2,3)62)26(77-47(53)61)19-51(53,7)25(24)11-12-30(50)49(31,4)5/h10-11,15,23-24,26-46,54-60,62-63H,12-14,16-22H2,1-9H3,(H,64,65,66)(H,67,68,69)
InChIKeyRRBZXMJNRCELJH-UHFFFAOYSA-N
MW1233.36 g/mol
LogP-1.15
Rot. Bonds18

About [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate

[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate (PubChem CID 163163046) has the molecular formula C53H84O28S2 and a molecular weight of 1233.36 g/mol. Its IUPAC name is [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate
PubChem CID163163046
Molecular FormulaC53H84O28S2
Molecular Weight1233.36 g/mol
Exact Mass1232.46
IUPAC Name[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate
SMILESCOC1C(O)C(COS(=O)(=O)O)OC(OC2COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(CC8(C)C7=CCC6C5(C)C)C9C(C)(O)CC=CC(C)(C)O)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C(O)C2O)C1O
InChIInChI=1S/C53H84O28S2/c1-23-39(79-43-36(58)32(54)27(20-71-43)75-45-38(60)40(70-9)33(55)28(76-45)22-73-82(64,65)66)35(57)37(59)44(74-23)80-41-34(56)29(81-83(67,68)69)21-72-46(41)78-31-14-17-50(6)24-13-18-53-42(52(8,63)16-10-15-48(2,3)62)26(77-47(53)61)19-51(53,7)25(24)11-12-30(50)49(31,4)5/h10-11,15,23-24,26-46,54-60,62-63H,12-14,16-22H2,1-9H3,(H,64,65,66)(H,67,68,69)
InChIKeyRRBZXMJNRCELJH-UHFFFAOYSA-N
XLogP-1.15
TPSA418.64 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

[4-hydroxy-6-[[19-(2-hydroxy-6-methylhept-5-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
CID 163122600
[(2S,4S,5S,6S,9R,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
CID 163141839
[(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6S,9S,12R,13R,18R)-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 102211143
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102521272
[16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
CID 163167979
[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 25137454
[(2S,6S)-16-[3-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,4,6,13,17,17-hexamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
CID 23428127
[(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 22832920
sodium [(3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4R,5R,8S,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] sulfate
CID 23715792
[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2S,5S,6R,9S,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 163067551
[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 72809866
(5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one
CID 170928702

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate?
The IUPAC name of [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate (CID 163163046) is [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate?
The canonical SMILES for [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate is COC1C(O)C(COS(=O)(=O)O)OC(OC2COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(CC8(C)C7=CCC6C5(C)C)C9C(C)(O)CC=CC(C)(C)O)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C(O)C2O)C1O.
What is the InChIKey of [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate?
The InChIKey is RRBZXMJNRCELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O28S2/c1-23-39(79-43-36(58)32(54)27(20-71-43)75-45-38(60)40(70-9)33(55)28(76-45)22-73-82(64,65)66)35(57)37(59)44(74-23)80-41-34(56)29(81-83(67,68)69)21-72-46(41)78-31-14-17-50(6)24-13-18-53-42(52(8,63)16-10-15-48(2,3)62)26(77-47(53)61)19-51(53,7)25(24)11-12-30(50)49(31,4)5/h10-11,15,23-24,26-46,54-60,62-63H,12-14,16-22H2,1-9H3,(H,64,65,66)(H,67,68,69).
What are the key properties of [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate?
[5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate has a molecular weight of 1233.36 g/mol, XLogP of -1.15, 18 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[5-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[19-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163163046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).