3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C39H66O23 — CID 20659069

IUPAC3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC1OC(C)C(COCC2OC(CO)C(COCC3OC(C(=O)O)C(COCC4OC(COC(C)=O)C(O)C(CC)C4OC(=O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C39H66O23/c1-5-18-29(44)27(15-57-17(4)42)60-28(36(18)62-39(53)22(43)7-40)14-56-11-21-32(47)35(50)26(61-37(21)38(51)52)13-55-10-20-24(8-41)59-25(34(49)31(20)46)12-54-9-19-16(3)58-23(6-2)33(48)30(19)45/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52)
InChIKeyMGGYXDPQWLHHDK-UHFFFAOYSA-N
MW902.93 g/mol
LogP-5.16
Rot. Bonds21

About 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 20659069) has the molecular formula C39H66O23 and a molecular weight of 902.93 g/mol. Its IUPAC name is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID20659069
Molecular FormulaC39H66O23
Molecular Weight902.93 g/mol
Exact Mass902.40
IUPAC Name3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC1OC(C)C(COCC2OC(CO)C(COCC3OC(C(=O)O)C(COCC4OC(COC(C)=O)C(O)C(CC)C4OC(=O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C39H66O23/c1-5-18-29(44)27(15-57-17(4)42)60-28(36(18)62-39(53)22(43)7-40)14-56-11-21-32(47)35(50)26(61-37(21)38(51)52)13-55-10-20-24(8-41)59-25(34(49)31(20)46)12-54-9-19-16(3)58-23(6-2)33(48)30(19)45/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52)
InChIKeyMGGYXDPQWLHHDK-UHFFFAOYSA-N
XLogP-5.16
TPSA356.81 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 5-5.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Analyze 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Lankamycin
CID 15560071
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 71626659
[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560070
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155529083
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538483
Clavosolide C
CID 11072910
(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 637006
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
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CID 216479
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3S,4S,6R)-3,4-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 171355891

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 20659069) is 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCC1OC(C)C(COCC2OC(CO)C(COCC3OC(C(=O)O)C(COCC4OC(COC(C)=O)C(O)C(CC)C4OC(=O)C(O)CO)C(O)C3O)C(O)C2O)C(O)C1O.
What is the InChIKey of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is MGGYXDPQWLHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O23/c1-5-18-29(44)27(15-57-17(4)42)60-28(36(18)62-39(53)22(43)7-40)14-56-11-21-32(47)35(50)26(61-37(21)38(51)52)13-55-10-20-24(8-41)59-25(34(49)31(20)46)12-54-9-19-16(3)58-23(6-2)33(48)30(19)45/h16,18-37,40-41,43-50H,5-15H2,1-4H3,(H,51,52).
What are the key properties of 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 902.93 g/mol, XLogP of -5.16, 21 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 20659069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).