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

C27H45NaO13 — CID 23669273

IUPACsodium (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
SMILESC[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+]
InChIInChI=1S/C27H46O13.Na/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14;/h13-24,26-33H,2-12H2,1H3,(H,34,35);/q;+1/p-1/t13-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26-,27+;/m0./s1
InChIKeyYPKTXZIPPCLPEY-GJAKVVAQSA-M
MW600.63 g/mol
LogP-4.92
Rot. Bonds10

About 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

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 (PubChem CID 23669273) has the molecular formula C27H45NaO13 and a molecular weight of 600.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID23669273
Molecular FormulaC27H45NaO13
Molecular Weight600.63 g/mol
Exact Mass600.28
IUPAC Namesodium (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
SMILESC[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+]
InChIInChI=1S/C27H46O13.Na/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14;/h13-24,26-33H,2-12H2,1H3,(H,34,35);/q;+1/p-1/t13-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26-,27+;/m0./s1
InChIKeyYPKTXZIPPCLPEY-GJAKVVAQSA-M
XLogP-4.92
TPSA207.66 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 5-4.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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)-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
sodium (2S)-3-cyclohexyl-2-[2,6-dihydroxy-3-(hydroxymethyl)-5-[2-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxycyclohexyl]oxypropanoate
CID 58113828
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
3-cyclohexyl-2-[2-[2-[(ethylcarbamoylamino)methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 58091284
3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
CID 58091218
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
(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159149227
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 161134563
2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 155005749

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[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+].
What is the InChIKey of 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?
The InChIKey is YPKTXZIPPCLPEY-GJAKVVAQSA-M. The full InChI is InChI=1S/C27H46O13.Na/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14;/h13-24,26-33H,2-12H2,1H3,(H,34,35);/q;+1/p-1/t13-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26-,27+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 600.63 g/mol, XLogP of -4.92, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23669273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).