2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid

C21H25NO9 — CID 143752264

About 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid

2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid (PubChem CID 143752264) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
• PubChem CID: 143752264
• Molecular Formula: C21H25NO9
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.15
• IUPAC Name: 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
• SMILES: CC1OC(=O)c2c(O)cc(NOCC(=O)O)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C
• InChI: InChI=1S/C21H25NO9/c1-11-6-7-16(24)20(28)15(23)5-3-4-13-8-14(22-30-10-18(26)27)9-17(25)19(13)21(29)31-12(11)2/h3-4,6-9,11-12,15,20,22-23,25,28H,5,10H2,1-2H3,(H,26,27)/b4-3+,7-6-/t11-,12?,15?,20?/m1/s1
• InChIKey: JDGKUESTLPYQEQ-MPOIWTMKSA-N
• XLogP: 1.27
• TPSA: 162.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid?

The IUPAC name of 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid (CID 143752264) is 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid.

What is the SMILES notation for 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid?

The canonical SMILES for 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid is CC1OC(=O)c2c(O)cc(NOCC(=O)O)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C.

What is the InChIKey of 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid?

The InChIKey is JDGKUESTLPYQEQ-MPOIWTMKSA-N. The full InChI is InChI=1S/C21H25NO9/c1-11-6-7-16(24)20(28)15(23)5-3-4-13-8-14(22-30-10-18(26)27)9-17(25)19(13)21(29)31-12(11)2/h3-4,6-9,11-12,15,20,22-23,25,28H,5,10H2,1-2H3,(H,26,27)/b4-3+,7-6-/t11-,12?,15?,20?/m1/s1.

What are the key properties of 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid?

2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid has a molecular weight of 435.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid is sourced from PubChem (CID 143752264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).