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

C28H47NaO14 — CID 58113828

About 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

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 (PubChem CID 58113828) has the molecular formula C28H47NaO14 and a molecular weight of 630.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58113828
• Molecular Formula: C28H47NaO14
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.29
• IUPAC Name: 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
• SMILES: CC1OC(OC2C(CO)OCCC2OC2CC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])C2O)C(O)C(O)C1O.[Na+]
• InChI: InChI=1S/C28H48O14.Na/c1-13-20(31)23(34)24(35)28(39-13)42-25-16(7-8-38-19(25)12-30)40-17-10-15(11-29)21(32)26(22(17)33)41-18(27(36)37)9-14-5-3-2-4-6-14;/h13-26,28-35H,2-12H2,1H3,(H,36,37);/q;+1/p-1/t13?,15?,16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,28?;/m0./s1
• InChIKey: SAKXOFFJGDBOLK-DZFABOQFSA-M
• XLogP: -6.05
• TPSA: 227.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1OC(OC2C(CO)OCCC2OC2CC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])C2O)C(O)C(O)C1O.[Na+].

What is the InChIKey of 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?

The InChIKey is SAKXOFFJGDBOLK-DZFABOQFSA-M. The full InChI is InChI=1S/C28H48O14.Na/c1-13-20(31)23(34)24(35)28(39-13)42-25-16(7-8-38-19(25)12-30)40-17-10-15(11-29)21(32)26(22(17)33)41-18(27(36)37)9-14-5-3-2-4-6-14;/h13-26,28-35H,2-12H2,1H3,(H,36,37);/q;+1/p-1/t13?,15?,16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,28?;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 630.66 g/mol, XLogP of -6.05, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58113828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).