disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate

C29H40Na2O15 — CID 90664052

IUPACdisodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate
SMILESO=C([O-])CC[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C29H42O15.2Na/c30-13-19-22(34)26(40-18(27(38)39)12-14-6-2-1-3-7-14)25(37)29(44-19)42-16-9-5-4-8-15(16)41-28-24(36)23(35)21(33)17(43-28)10-11-20(31)32;;/h1-3,6-7,15-19,21-26,28-30,33-37H,4-5,8-13H2,(H,31,32)(H,38,39);;/q;2*+1/p-2/t15-,16-,17+,18+,19+,21-,22+,23+,24+,25+,26+,28-,29-;;/m1../s1
InChIKeyMSKLNXOGYJFCPR-OFNHNTQOSA-L
MW674.60 g/mol
LogP-10.14
Rot. Bonds13

About disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate

disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate (PubChem CID 90664052) has the molecular formula C29H40Na2O15 and a molecular weight of 674.60 g/mol. Its IUPAC name is disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namedisodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate
PubChem CID90664052
Molecular FormulaC29H40Na2O15
Molecular Weight674.60 g/mol
Exact Mass674.22
IUPAC Namedisodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate
SMILESO=C([O-])CC[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C29H42O15.2Na/c30-13-19-22(34)26(40-18(27(38)39)12-14-6-2-1-3-7-14)25(37)29(44-19)42-16-9-5-4-8-15(16)41-28-24(36)23(35)21(33)17(43-28)10-11-20(31)32;;/h1-3,6-7,15-19,21-26,28-30,33-37H,4-5,8-13H2,(H,31,32)(H,38,39);;/q;2*+1/p-2/t15-,16-,17+,18+,19+,21-,22+,23+,24+,25+,26+,28-,29-;;/m1../s1
InChIKeyMSKLNXOGYJFCPR-OFNHNTQOSA-L
XLogP-10.14
TPSA247.79 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 5-10.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
sodium (2R)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoate
CID 23669273
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 11713661
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 71717225
(2S)-3-cyclohexyl-2-[(2S,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
CID 159149223
(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid
CID 90664131
sodium (2S)-3-cyclohexyl-2-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S)-2-[[(4-phenylbenzoyl)amino]methyl]-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 101087360
sodium (2R)-3-cyclohexyl-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S)-2-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 101112079
(2S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 10440581
(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(2S)-3-cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate
CID 175683442
3-cyclohexyl-2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(phenylcarbamoylamino)methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoic acid
CID 58091331

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate?
The IUPAC name of disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate (CID 90664052) is disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate.
What is the SMILES notation for disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate?
The canonical SMILES for disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate is O=C([O-])CC[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate?
The InChIKey is MSKLNXOGYJFCPR-OFNHNTQOSA-L. The full InChI is InChI=1S/C29H42O15.2Na/c30-13-19-22(34)26(40-18(27(38)39)12-14-6-2-1-3-7-14)25(37)29(44-19)42-16-9-5-4-8-15(16)41-28-24(36)23(35)21(33)17(43-28)10-11-20(31)32;;/h1-3,6-7,15-19,21-26,28-30,33-37H,4-5,8-13H2,(H,31,32)(H,38,39);;/q;2*+1/p-2/t15-,16-,17+,18+,19+,21-,22+,23+,24+,25+,26+,28-,29-;;/m1../s1.
What are the key properties of disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate?
disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate has a molecular weight of 674.60 g/mol, XLogP of -10.14, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-6-(2-carboxylatoethyl)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoate is sourced from PubChem (CID 90664052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).