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

C30H52N2O15 — CID 58091284

About 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

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 (PubChem CID 58091284) has the molecular formula C30H52N2O15 and a molecular weight of 680.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58091284
• Molecular Formula: C30H52N2O15
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.34
• IUPAC Name: 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
• SMILES: CCNC(=O)NCC1OCCC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C30H52N2O15/c1-3-31-30(41)32-12-18-25(47-28-23(37)22(36)20(34)14(2)43-28)16(9-10-42-18)45-29-24(38)26(21(35)19(13-33)46-29)44-17(27(39)40)11-15-7-5-4-6-8-15/h14-26,28-29,33-38H,3-13H2,1-2H3,(H,39,40)(H2,31,32,41)
• InChIKey: YNGRVZMXAAXWIQ-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 255.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNC(=O)NCC1OCCC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 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?

The InChIKey is YNGRVZMXAAXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O15/c1-3-31-30(41)32-12-18-25(47-28-23(37)22(36)20(34)14(2)43-28)16(9-10-42-18)45-29-24(38)26(21(35)19(13-33)46-29)44-17(27(39)40)11-15-7-5-4-6-8-15/h14-26,28-29,33-38H,3-13H2,1-2H3,(H,39,40)(H2,31,32,41).

What are the key properties of 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?

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 has a molecular weight of 680.74 g/mol, XLogP of -2.06, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58091284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).