2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine

C25H27N3O10 — CID 162830759

About 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine

2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine (PubChem CID 162830759) has the molecular formula C25H27N3O10 and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine.

Molecular Properties

• Compound Name: 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine
• PubChem CID: 162830759
• Molecular Formula: C25H27N3O10
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine
• SMILES: NC(N)=NC1CCOCC2OC(Oc3c1cc1c(c3O)C(=O)c3cc(CO)ccc3C1=O)C(O)C(O)C2O
• InChI: InChI=1S/C25H27N3O10/c26-25(27)28-14-3-4-36-8-15-19(32)21(34)22(35)24(37-15)38-23-12(14)6-13-16(20(23)33)18(31)11-5-9(7-29)1-2-10(11)17(13)30/h1-2,5-6,14-15,19,21-22,24,29,32-35H,3-4,7-8H2,(H4,26,27,28)
• InChIKey: NJIKSZHYLRKCTE-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 227.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine?

The IUPAC name of 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine (CID 162830759) is 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine.

What is the SMILES notation for 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine?

The canonical SMILES for 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine is NC(N)=NC1CCOCC2OC(Oc3c1cc1c(c3O)C(=O)c3cc(CO)ccc3C1=O)C(O)C(O)C2O.

What is the InChIKey of 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine?

The InChIKey is NJIKSZHYLRKCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O10/c26-25(27)28-14-3-4-36-8-15-19(32)21(34)22(35)24(37-15)38-23-12(14)6-13-16(20(23)33)18(31)11-5-9(7-29)1-2-10(11)17(13)30/h1-2,5-6,14-15,19,21-22,24,29,32-35H,3-4,7-8H2,(H4,26,27,28).

What are the key properties of 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine?

2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine has a molecular weight of 529.50 g/mol, XLogP of -1.42, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,23,24,25-tetrahydroxy-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-17-yl]guanidine is sourced from PubChem (CID 162830759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).