(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid

C79H136O33 — CID 159130930

IUPAC(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILESCC1O[C@@H](OCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](OCCCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1ccc(O)cc1.CC1O[C@@H](O[C@H](C)CCCCCCC(O)CC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCCCCCCC(=O)CCCO)C(O)C[C@H]1O
InChIInChI=1S/C22H30O8.C20H38O6.C17H32O7.C11H20O6.C9H16O6/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16;1-15(25-20-19(24)14-18(23)16(2)26-20)10-7-5-3-4-6-8-11-17(22)12-9-13-21;1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22;1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15;1-5-6(10)4-7(11)9(15-5)14-3-2-8(12)13/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26);15-16,18-21,23-24H,3-14H2,1-2H3;11-15,17-20H,3-10H2,1-2H3,(H,21,22);7-9,11-13H,2-6H2,1H3,(H,14,15);5-7,9-11H,2-4H2,1H3,(H,12,13)/b8-6+;;;;/t14-,15?,18?,19-,22-;15-,16?,18-,19?,20-;11-,12?,13?,14-,15?,17-;7?,8-,9?,11-;5?,6-,7?,9-/m11111/s1
InChIKeyKGWOHWLNRKFLRN-WWKQBRDISA-N
MW1613.92 g/mol
LogP6.60
Rot. Bonds45

About (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid

(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid (PubChem CID 159130930) has the molecular formula C79H136O33 and a molecular weight of 1613.92 g/mol. Its IUPAC name is (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid.

Molecular Properties

Compound Name(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
PubChem CID159130930
Molecular FormulaC79H136O33
Molecular Weight1613.92 g/mol
Exact Mass1612.90
IUPAC Name(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILESCC1O[C@@H](OCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](OCCCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1ccc(O)cc1.CC1O[C@@H](O[C@H](C)CCCCCCC(O)CC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCCCCCCC(=O)CCCO)C(O)C[C@H]1O
InChIInChI=1S/C22H30O8.C20H38O6.C17H32O7.C11H20O6.C9H16O6/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16;1-15(25-20-19(24)14-18(23)16(2)26-20)10-7-5-3-4-6-8-11-17(22)12-9-13-21;1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22;1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15;1-5-6(10)4-7(11)9(15-5)14-3-2-8(12)13/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26);15-16,18-21,23-24H,3-14H2,1-2H3;11-15,17-20H,3-10H2,1-2H3,(H,21,22);7-9,11-13H,2-6H2,1H3,(H,14,15);5-7,9-11H,2-4H2,1H3,(H,12,13)/b8-6+;;;;/t14-,15?,18?,19-,22-;15-,16?,18-,19?,20-;11-,12?,13?,14-,15?,17-;7?,8-,9?,11-;5?,6-,7?,9-/m11111/s1
InChIKeyKGWOHWLNRKFLRN-WWKQBRDISA-N
XLogP6.60
TPSA527.63 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.92
LogP ≤ 56.60
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
CID 144528432
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
(E,8S)-8-[(2R,5R)-3-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxynon-2-enoic acid;(E)-2-methylbut-2-enoyl chloride;methyl (E,8S)-8-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoate
CID 159084045
(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid
CID 163442100

Frequently Asked Questions

What is the IUPAC name of (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The IUPAC name of (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid (CID 159130930) is (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid.
What is the SMILES notation for (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The canonical SMILES for (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid is CC1O[C@@H](OCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](OCCCCC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1ccc(O)cc1.CC1O[C@@H](O[C@H](C)CCCCCCC(O)CC(=O)O)C(O)C[C@H]1O.CC1O[C@@H](O[C@H](C)CCCCCCCCC(=O)CCCO)C(O)C[C@H]1O.
What is the InChIKey of (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
The InChIKey is KGWOHWLNRKFLRN-WWKQBRDISA-N. The full InChI is InChI=1S/C22H30O8.C20H38O6.C17H32O7.C11H20O6.C9H16O6/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16;1-15(25-20-19(24)14-18(23)16(2)26-20)10-7-5-3-4-6-8-11-17(22)12-9-13-21;1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22;1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15;1-5-6(10)4-7(11)9(15-5)14-3-2-8(12)13/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26);15-16,18-21,23-24H,3-14H2,1-2H3;11-15,17-20H,3-10H2,1-2H3,(H,21,22);7-9,11-13H,2-6H2,1H3,(H,14,15);5-7,9-11H,2-4H2,1H3,(H,12,13)/b8-6+;;;;/t14-,15?,18?,19-,22-;15-,16?,18-,19?,20-;11-,12?,13?,14-,15?,17-;7?,8-,9?,11-;5?,6-,7?,9-/m11111/s1.
What are the key properties of (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid?
(13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid has a molecular weight of 1613.92 g/mol, XLogP of 6.60, 45 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxytetradecan-4-one;(10R)-10-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid;5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid;3-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid;(E,8R)-8-[(2R,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid is sourced from PubChem (CID 159130930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).