2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine

C29H35N3O9 — CID 162854294

About 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine

2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine (PubChem CID 162854294) has the molecular formula C29H35N3O9 and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine.

Molecular Properties

• Compound Name: 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine
• PubChem CID: 162854294
• Molecular Formula: C29H35N3O9
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine
• SMILES: CCCCCC1CC(N=C(N)N)c2cc3c(c(O)c2OC2OC(CO1)C(O)C(O)C2O)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C29H35N3O9/c1-2-3-4-7-13-10-18(32-29(30)31)16-11-17-20(22(34)15-9-6-5-8-14(15)21(17)33)24(36)27(16)41-28-26(38)25(37)23(35)19(40-28)12-39-13/h5-6,8-9,11,13,18-19,23,25-26,28,35-38H,2-4,7,10,12H2,1H3,(H4,30,31,32)
• InChIKey: NYDCSPCFVDNQLM-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 207.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine?

The IUPAC name of 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine (CID 162854294) is 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine.

What is the SMILES notation for 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine?

The canonical SMILES for 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine is CCCCCC1CC(N=C(N)N)c2cc3c(c(O)c2OC2OC(CO1)C(O)C(O)C2O)C(=O)c1ccccc1C3=O.

What is the InChIKey of 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine?

The InChIKey is NYDCSPCFVDNQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O9/c1-2-3-4-7-13-10-18(32-29(30)31)16-11-17-20(22(34)15-9-6-5-8-14(15)21(17)33)24(36)27(16)41-28-26(38)25(37)23(35)19(40-28)12-39-13/h5-6,8-9,11,13,18-19,23,25-26,28,35-38H,2-4,7,10,12H2,1H3,(H4,30,31,32).

What are the key properties of 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine?

2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine has a molecular weight of 569.61 g/mol, XLogP of 1.04, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,23,24,25-tetrahydroxy-6,13-dioxo-19-pentyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl)guanidine is sourced from PubChem (CID 162854294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).