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

C35H41N5O11 — CID 162935202

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

1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 162935202) has the molecular formula C35H41N5O11 and a molecular weight of 707.74 g/mol. Its IUPAC name is 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-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-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• PubChem CID: 162935202
• Molecular Formula: C35H41N5O11
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.28
• IUPAC Name: 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• SMILES: C/N=C(\N)N[C@@H]1CCCc2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O
• InChI: InChI=1S/C35H41N5O11/c1-38-34(37)40-19-5-3-4-16-11-17-26(29(44)24(16)19)30(45)27-21(12-20(49-2)18(13-41)25(27)28(17)43)50-33-31(46)32(47)35(48,22(14-42)51-33)8-6-15-7-9-39-23(36)10-15/h7,9-12,19,22,31-33,41-42,44,46-48H,3-6,8,13-14H2,1-2H3,(H2,36,39)(H3,37,38,40)/t19-,22-,31-,32-,33-,35-/m1/s1
• InChIKey: TZVWFHDIUSIRTH-CVIVGCQMSA-N
• XLogP: -0.26
• TPSA: 272.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-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-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 162935202) is 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-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-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-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-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is C/N=C(\N)N[C@@H]1CCCc2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O.

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

The InChIKey is TZVWFHDIUSIRTH-CVIVGCQMSA-N. The full InChI is InChI=1S/C35H41N5O11/c1-38-34(37)40-19-5-3-4-16-11-17-26(29(44)24(16)19)30(45)27-21(12-20(49-2)18(13-41)25(27)28(17)43)50-33-31(46)32(47)35(48,22(14-42)51-33)8-6-15-7-9-39-23(36)10-15/h7,9-12,19,22,31-33,41-42,44,46-48H,3-6,8,13-14H2,1-2H3,(H2,36,39)(H3,37,38,40)/t19-,22-,31-,32-,33-,35-/m1/s1.

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

1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 707.74 g/mol, XLogP of -0.26, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[2-(2-amino-4-pyridinyl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 162935202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).