(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C26H42O9 — CID 162951011

IUPAC(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@@H](CO)C3
InChIInChI=1S/C26H42O9/c1-24(23(32)33)7-6-18(35-22-21(31)20(30)19(29)15(12-28)34-22)25(2)16(24)5-8-26-9-13(3-4-17(25)26)14(10-26)11-27/h13-22,27-31H,3-12H2,1-2H3,(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyZRQYTEARUKAHHK-IRTCKHIJSA-N
MW498.61 g/mol
LogP0.89
Rot. Bonds5

About (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162951011) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162951011
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@@H](CO)C3
InChIInChI=1S/C26H42O9/c1-24(23(32)33)7-6-18(35-22-21(31)20(30)19(29)15(12-28)34-22)25(2)16(24)5-8-26-9-13(3-4-17(25)26)14(10-26)11-27/h13-22,27-31H,3-12H2,1-2H3,(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyZRQYTEARUKAHHK-IRTCKHIJSA-N
XLogP0.89
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 75597451
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163183958
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
(1S,2S,5R,8S,9S,13R,15S)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11272229
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid
CID 134276453
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162951011) is (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@@H](CO)C3.
What is the InChIKey of (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ZRQYTEARUKAHHK-IRTCKHIJSA-N. The full InChI is InChI=1S/C26H42O9/c1-24(23(32)33)7-6-18(35-22-21(31)20(30)19(29)15(12-28)34-22)25(2)16(24)5-8-26-9-13(3-4-17(25)26)14(10-26)11-27/h13-22,27-31H,3-12H2,1-2H3,(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 498.61 g/mol, XLogP of 0.89, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).