1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

C41H46N6O12 — CID 162793786

About 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine

1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 162793786) has the molecular formula C41H46N6O12 and a molecular weight of 814.85 g/mol. Its IUPAC name is 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• PubChem CID: 162793786
• Molecular Formula: C41H46N6O12
• Molecular Weight: 814.85 g/mol
• Exact Mass: 814.32
• IUPAC Name: 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• SMILES: CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(CC(CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](N/C(N)=N/C)CCC3
• InChI: InChI=1S/C41H46N6O12/c1-4-21-24(57-3)14-25(33-31(21)34(51)22-12-19-6-5-7-23(46-40(43)44-2)30(19)35(52)32(22)36(33)53)58-39-37(54)38(55)41(56,26(17-48)59-39)15-20(18-10-11-45-27(42)13-18)16-47-28(49)8-9-29(47)50/h8-14,20,23,26,37-39,48,52,54-56H,4-7,15-17H2,1-3H3,(H2,42,45)(H3,43,44,46)/t20?,23-,26-,37-,38-,39-,41-/m1/s1
• InChIKey: GOKVBALZNJZJTR-OQIZCRGASA-N
• XLogP: 0.28
• TPSA: 289.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.85
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The IUPAC name of 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 162793786) is 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

What is the SMILES notation for 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The canonical SMILES for 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(CC(CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](N/C(N)=N/C)CCC3.

What is the InChIKey of 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

The InChIKey is GOKVBALZNJZJTR-OQIZCRGASA-N. The full InChI is InChI=1S/C41H46N6O12/c1-4-21-24(57-3)14-25(33-31(21)34(51)22-12-19-6-5-7-23(46-40(43)44-2)30(19)35(52)32(22)36(33)53)58-39-37(54)38(55)41(56,26(17-48)59-39)15-20(18-10-11-45-27(42)13-18)16-47-28(49)8-9-29(47)50/h8-14,20,23,26,37-39,48,52,54-56H,4-7,15-17H2,1-3H3,(H2,42,45)(H3,43,44,46)/t20?,23-,26-,37-,38-,39-,41-/m1/s1.

What are the key properties of 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine?

1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 814.85 g/mol, XLogP of 0.28, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 162793786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).