(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C22H38O14 — CID 177078492

IUPAC(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](OC2OC[C@@H](O)[C@H](O)[C@@H]2O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C22H38O14/c1-22(2,3)19-7(4-9-12(26)14(28)13(27)10(5-23)34-9)17(16(30)18(35-19)20(31)32)36-21-15(29)11(25)8(24)6-33-21/h7-19,21,23-30H,4-6H2,1-3H3,(H,31,32)/t7?,8-,9+,10?,11+,12?,13+,14-,15+,16+,17-,18?,19-,21?/m1/s1
InChIKeyPRIVDIVHSINQBU-IPUXCDBRSA-N
MW526.53 g/mol
LogP-4.08
Rot. Bonds6

About (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 177078492) has the molecular formula C22H38O14 and a molecular weight of 526.53 g/mol. Its IUPAC name is (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID177078492
Molecular FormulaC22H38O14
Molecular Weight526.53 g/mol
Exact Mass526.23
IUPAC Name(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](OC2OC[C@@H](O)[C@H](O)[C@@H]2O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C22H38O14/c1-22(2,3)19-7(4-9-12(26)14(28)13(27)10(5-23)34-9)17(16(30)18(35-19)20(31)32)36-21-15(29)11(25)8(24)6-33-21/h7-19,21,23-30H,4-6H2,1-3H3,(H,31,32)/t7?,8-,9+,10?,11+,12?,13+,14-,15+,16+,17-,18?,19-,21?/m1/s1
InChIKeyPRIVDIVHSINQBU-IPUXCDBRSA-N
XLogP-4.08
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 5-4.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Lankamycin
CID 15560071
L-Oleandrosyl-oleandolide
CID 443566
L-Olivosyl-oleandolide
CID 443565
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Desacetyllankamycin
CID 198134
[(2S,3R,4R,5S,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxyhexadecanoate
CID 118725707
[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
CID 118725708
[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (9S)-9-hydroxytetradecanoate
CID 118725709
[(2S,3R,4R,5R,6S)-2-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (13S)-13-hydroxyhexadecanoate
CID 118725710
Vizantin
CID 46186776
[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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 177078492) is (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](OC2OC[C@@H](O)[C@H](O)[C@@H]2O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is PRIVDIVHSINQBU-IPUXCDBRSA-N. The full InChI is InChI=1S/C22H38O14/c1-22(2,3)19-7(4-9-12(26)14(28)13(27)10(5-23)34-9)17(16(30)18(35-19)20(31)32)36-21-15(29)11(25)8(24)6-33-21/h7-19,21,23-30H,4-6H2,1-3H3,(H,31,32)/t7?,8-,9+,10?,11+,12?,13+,14-,15+,16+,17-,18?,19-,21?/m1/s1.
What are the key properties of (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
(3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 526.53 g/mol, XLogP of -4.08, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-tert-butyl-3-hydroxy-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 177078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).