(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid

C21H32O11 — CID 71316128

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H32O11/c1-8-4-5-11-9(2)17(28-18-14(24)12(22)13(23)15(27-18)16(25)26)29-19-21(11)10(8)6-7-20(3,30-19)31-32-21/h8-15,17-19,22-24H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12+,13+,14-,15+,17?,18+,19-,20-,21-/m1/s1
InChIKeyZPXMEOGHWWIMAF-PYDHBSTJSA-N
MW460.48 g/mol
LogP0.10
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid (PubChem CID 71316128) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
PubChem CID71316128
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H32O11/c1-8-4-5-11-9(2)17(28-18-14(24)12(22)13(23)15(27-18)16(25)26)29-19-21(11)10(8)6-7-20(3,30-19)31-32-21/h8-15,17-19,22-24H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12+,13+,14-,15+,17?,18+,19-,20-,21-/m1/s1
InChIKeyZPXMEOGHWWIMAF-PYDHBSTJSA-N
XLogP0.10
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(1R,4R,5R,8S,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
CID 124934676
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
CID 10479360
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
oxalic acid;2-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 175689253
10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 500199
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(2R)-2-methyl-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoic acid
CID 14563722
2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid
CID 147997164
(1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356308
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid (CID 71316128) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid is C[C@@H]1CC[C@H]2[C@@H](C)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is ZPXMEOGHWWIMAF-PYDHBSTJSA-N. The full InChI is InChI=1S/C21H32O11/c1-8-4-5-11-9(2)17(28-18-14(24)12(22)13(23)15(27-18)16(25)26)29-19-21(11)10(8)6-7-20(3,30-19)31-32-21/h8-15,17-19,22-24H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12+,13+,14-,15+,17?,18+,19-,20-,21-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 460.48 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 71316128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).