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

C26H42O12 — CID 101077783

IUPAC(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@]13C[C@H](C(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](O)(CC[C@@H]21)C3
InChIInChI=1S/C26H42O12/c1-23-5-3-6-24(2,22(34)35)18(23)17(31)19(32)25-8-11(26(36,10-25)7-4-13(23)25)20(33)38-21-16(30)15(29)14(28)12(9-27)37-21/h11-21,27-33,36H,3-10H2,1-2H3,(H,34,35)/t11-,12-,13+,14-,15+,16-,17+,18+,19+,20?,21+,23+,24-,25+,26+/m1/s1
InChIKeyZJNRLKBFXXFRJC-BWANTYFQSA-N
MW546.61 g/mol
LogP-1.71
Rot. Bonds5

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

(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 101077783) has the molecular formula C26H42O12 and a molecular weight of 546.61 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID101077783
Molecular FormulaC26H42O12
Molecular Weight546.61 g/mol
Exact Mass546.27
IUPAC Name(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@]13C[C@H](C(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](O)(CC[C@@H]21)C3
InChIInChI=1S/C26H42O12/c1-23-5-3-6-24(2,22(34)35)18(23)17(31)19(32)25-8-11(26(36,10-25)7-4-13(23)25)20(33)38-21-16(30)15(29)14(28)12(9-27)37-21/h11-21,27-33,36H,3-10H2,1-2H3,(H,34,35)/t11-,12-,13+,14-,15+,16-,17+,18+,19+,20?,21+,23+,24-,25+,26+/m1/s1
InChIKeyZJNRLKBFXXFRJC-BWANTYFQSA-N
XLogP-1.71
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 5-1.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,3S,4S,5R,9S,10S,13R,14S)-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163194850
methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 129008954
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163036937
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162871524
[(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
(1S,4aR,4bS,7R,10aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 101480826
(1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 44715259
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4R,5R,9S,10S,13R,15R)-5,9-dimethyl-14-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163185303
13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 59562052
(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid
CID 155088411
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,12R,13R,15R)-12,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162995422
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 101077783) is (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@]13C[C@H](C(O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](O)(CC[C@@H]21)C3.
What is the InChIKey of (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ZJNRLKBFXXFRJC-BWANTYFQSA-N. The full InChI is InChI=1S/C26H42O12/c1-23-5-3-6-24(2,22(34)35)18(23)17(31)19(32)25-8-11(26(36,10-25)7-4-13(23)25)20(33)38-21-16(30)15(29)14(28)12(9-27)37-21/h11-21,27-33,36H,3-10H2,1-2H3,(H,34,35)/t11-,12-,13+,14-,15+,16-,17+,18+,19+,20?,21+,23+,24-,25+,26+/m1/s1.
What are the key properties of (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of -1.71, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 101077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).