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

C28H33N3O11 — CID 163003816

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

1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (PubChem CID 163003816) has the molecular formula C28H33N3O11 and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
• PubChem CID: 163003816
• Molecular Formula: C28H33N3O11
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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@@H](O)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O
• InChI: InChI=1S/C28H33N3O11/c1-30-28(29)31-13-5-3-4-10-6-11-19(23(36)17(10)13)24(37)20-15(7-14(40-2)12(8-32)18(20)21(11)34)41-27-26(39)25(38)22(35)16(9-33)42-27/h6-7,13,16,22,25-27,32-33,35-36,38-39H,3-5,8-9H2,1-2H3,(H3,29,30,31)/t13-,16+,22+,25-,26+,27-/m0/s1
• InChIKey: HEUOIFSKDGIPTG-PHLUQCHTSA-N
• XLogP: -1.24
• TPSA: 233.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine (CID 163003816) is 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine.

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

The canonical SMILES for 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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@@H](O)[C@H](O)[C@H]2O)cc(OC)c(CO)c1C3=O.

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

The InChIKey is HEUOIFSKDGIPTG-PHLUQCHTSA-N. The full InChI is InChI=1S/C28H33N3O11/c1-30-28(29)31-13-5-3-4-10-6-11-19(23(36)17(10)13)24(37)20-15(7-14(40-2)12(8-32)18(20)21(11)34)41-27-26(39)25(38)22(35)16(9-33)42-27/h6-7,13,16,22,25-27,32-33,35-36,38-39H,3-5,8-9H2,1-2H3,(H3,29,30,31)/t13-,16+,22+,25-,26+,27-/m0/s1.

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

1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine has a molecular weight of 587.58 g/mol, XLogP of -1.24, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine is sourced from PubChem (CID 163003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).