3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid

C43H56N2O16 — CID 168937534

About 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid

3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid (PubChem CID 168937534) has the molecular formula C43H56N2O16 and a molecular weight of 856.92 g/mol. Its IUPAC name is 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid
• PubChem CID: 168937534
• Molecular Formula: C43H56N2O16
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.36
• IUPAC Name: 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1CC(NC(=O)OC(CCCON2C(C)(C)CCCC2(C)C)CC(=O)O)[C@@H](O)[C@@H](C)O1
• InChI: InChI=1S/C43H56N2O16/c1-21-35(50)25(44-40(55)60-22(16-29(48)49)10-8-15-58-45-41(2,3)13-9-14-42(45,4)5)17-30(59-21)61-27-19-43(56,28(47)20-46)18-24-32(27)39(54)34-33(37(24)52)36(51)23-11-7-12-26(57-6)31(23)38(34)53/h7,11-12,21-22,25,27,30,35,46,50,52,54,56H,8-10,13-20H2,1-6H3,(H,44,55)(H,48,49)/t21-,22?,25?,27-,30-,35+,43-/m1/s1
• InChIKey: LKBTVWAYCHNXES-OUGSJBAKSA-N
• XLogP: 3.37
• TPSA: 268.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid?

The IUPAC name of 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid (CID 168937534) is 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid.

What is the SMILES notation for 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid?

The canonical SMILES for 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1CC(NC(=O)OC(CCCON2C(C)(C)CCCC2(C)C)CC(=O)O)[C@@H](O)[C@@H](C)O1.

What is the InChIKey of 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid?

The InChIKey is LKBTVWAYCHNXES-OUGSJBAKSA-N. The full InChI is InChI=1S/C43H56N2O16/c1-21-35(50)25(44-40(55)60-22(16-29(48)49)10-8-15-58-45-41(2,3)13-9-14-42(45,4)5)17-30(59-21)61-27-19-43(56,28(47)20-46)18-24-32(27)39(54)34-33(37(24)52)36(51)23-11-7-12-26(57-6)31(23)38(34)53/h7,11-12,21-22,25,27,30,35,46,50,52,54,56H,8-10,13-20H2,1-6H3,(H,44,55)(H,48,49)/t21-,22?,25?,27-,30-,35+,43-/m1/s1.

What are the key properties of 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid?

3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid has a molecular weight of 856.92 g/mol, XLogP of 3.37, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid is sourced from PubChem (CID 168937534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).