(1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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

C26H42O11 — CID 45268193

IUPAC(1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChIInChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1
InChIKeyQUCGBWQRLWOVBR-CVRCHKFZSA-N
MW530.61 g/mol
LogP-1.03
Rot. Bonds5

About (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 45268193) has the molecular formula C26H42O11 and a molecular weight of 530.61 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 CID45268193
Molecular FormulaC26H42O11
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC Name(1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChIInChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1
InChIKeyQUCGBWQRLWOVBR-CVRCHKFZSA-N
XLogP-1.03
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 45268193) is (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3.
What is the InChIKey of (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 QUCGBWQRLWOVBR-CVRCHKFZSA-N. The full InChI is InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 530.61 g/mol, XLogP of -1.03, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,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 45268193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).