[4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate

C37H47NO11 — CID 162932152

About [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate

[4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate (PubChem CID 162932152) has the molecular formula C37H47NO11 and a molecular weight of 681.78 g/mol. Its IUPAC name is [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate.

Molecular Properties

• Compound Name: [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate
• PubChem CID: 162932152
• Molecular Formula: C37H47NO11
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.31
• IUPAC Name: [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate
• SMILES: CC(=O)OC1C(C)C(O)C(C)C=CC=C(C)C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)C(C)=CC(CO)C(O)C(C)C(O)C1C)C2=O
• InChI: InChI=1S/C37H47NO11/c1-16-10-9-11-17(2)37(48)38-26-14-27(41)28-25(35(26)47)13-19(4)32(44)29(28)31(43)18(3)12-24(15-39)34(46)20(5)33(45)22(7)36(49-23(8)40)21(6)30(16)42/h9-14,16,20-22,24,30,33-34,36,39,42,44-46H,15H2,1-8H3,(H,38,48)
• InChIKey: UBHFDXQXWUXBOO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 207.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate?

The IUPAC name of [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate (CID 162932152) is [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate.

What is the SMILES notation for [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate?

The canonical SMILES for [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate is CC(=O)OC1C(C)C(O)C(C)C=CC=C(C)C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)C(C)=CC(CO)C(O)C(C)C(O)C1C)C2=O.

What is the InChIKey of [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate?

The InChIKey is UBHFDXQXWUXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO11/c1-16-10-9-11-17(2)37(48)38-26-14-27(41)28-25(35(26)47)13-19(4)32(44)29(28)31(43)18(3)12-24(15-39)34(46)20(5)33(45)22(7)36(49-23(8)40)21(6)30(16)42/h9-14,16,20-22,24,30,33-34,36,39,42,44-46H,15H2,1-8H3,(H,38,48).

What are the key properties of [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate?

[4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate has a molecular weight of 681.78 g/mol, XLogP of 2.89, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,10,12,16-tetrahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-14-yl] acetate is sourced from PubChem (CID 162932152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).