2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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

C31H33N5O9 — CID 162842613

About 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 162842613) has the molecular formula C31H33N5O9 and a molecular weight of 619.63 g/mol. Its IUPAC name is 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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: 162842613
• Molecular Formula: C31H33N5O9
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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: NC(N)=N[C@@H]1CCOC[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](OCCc1ccnc(N)c1)[C@H](O)[C@H]2O
• InChI: InChI=1S/C31H33N5O9/c32-21-11-14(5-8-35-21)6-10-43-29-27(41)25(39)20-13-42-9-7-19(36-31(33)34)17-12-18-22(26(40)28(17)45-30(29)44-20)24(38)16-4-2-1-3-15(16)23(18)37/h1-5,8,11-12,19-20,25,27,29-30,39-41H,6-7,9-10,13H2,(H2,32,35)(H4,33,34,36)/t19-,20+,25+,27-,29+,30-/m1/s1
• InChIKey: PAJXIKLNZZNAKY-NUZVVUDASA-N
• XLogP: 0.33
• TPSA: 235.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 162842613) is 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 NC(N)=N[C@@H]1CCOC[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](OCCc1ccnc(N)c1)[C@H](O)[C@H]2O.

What is the InChIKey of 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 PAJXIKLNZZNAKY-NUZVVUDASA-N. The full InChI is InChI=1S/C31H33N5O9/c32-21-11-14(5-8-35-21)6-10-43-29-27(41)25(39)20-13-42-9-7-19(36-31(33)34)17-12-18-22(26(40)28(17)45-30(29)44-20)24(38)16-4-2-1-3-15(16)23(18)37/h1-5,8,11-12,19-20,25,27,29-30,39-41H,6-7,9-10,13H2,(H2,32,35)(H4,33,34,36)/t19-,20+,25+,27-,29+,30-/m1/s1.

What are the key properties of 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 619.63 g/mol, XLogP of 0.33, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,17R,22S,23R,24R,25S)-25-[2-(2-amino-4-pyridinyl)ethoxy]-4,23,24-trihydroxy-6,13-dioxo-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 162842613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).