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

C34H52N2O15 — CID 58091331

About 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

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 (PubChem CID 58091331) has the molecular formula C34H52N2O15 and a molecular weight of 728.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58091331
• Molecular Formula: C34H52N2O15
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.34
• IUPAC Name: 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
• SMILES: CC1OC(OC2C(CNC(=O)Nc3ccccc3)OCCC2OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C34H52N2O15/c1-17-24(38)26(40)27(41)32(47-17)51-29-20(12-13-46-22(29)15-35-34(45)36-19-10-6-3-7-11-19)49-33-28(42)30(25(39)23(16-37)50-33)48-21(31(43)44)14-18-8-4-2-5-9-18/h3,6-7,10-11,17-18,20-30,32-33,37-42H,2,4-5,8-9,12-16H2,1H3,(H,43,44)(H2,35,36,45)
• InChIKey: QHRJZCLLHJCQPP-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 255.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1OC(OC2C(CNC(=O)Nc3ccccc3)OCCC2OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2O)C(O)C(O)C1O.

What is the InChIKey of 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?

The InChIKey is QHRJZCLLHJCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O15/c1-17-24(38)26(40)27(41)32(47-17)51-29-20(12-13-46-22(29)15-35-34(45)36-19-10-6-3-7-11-19)49-33-28(42)30(25(39)23(16-37)50-33)48-21(31(43)44)14-18-8-4-2-5-9-18/h3,6-7,10-11,17-18,20-30,32-33,37-42H,2,4-5,8-9,12-16H2,1H3,(H,43,44)(H2,35,36,45).

What are the key properties of 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?

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 has a molecular weight of 728.79 g/mol, XLogP of -0.56, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58091331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).