1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione

C36H41N3O14 — CID 10700186

About 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione

1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione (PubChem CID 10700186) has the molecular formula C36H41N3O14 and a molecular weight of 739.73 g/mol. Its IUPAC name is 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10700186
• Molecular Formula: C36H41N3O14
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.26
• IUPAC Name: 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N2C[C@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)C2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C36H41N3O14/c1-15-30(43)20(38-12-17(14-40)52-24(13-38)39-8-7-23(42)37-35(39)48)9-25(51-15)53-22-11-36(49,16(2)41)10-19-27(22)34(47)29-28(32(19)45)31(44)18-5-4-6-21(50-3)26(18)33(29)46/h4-8,15-17,20,22,24-25,30,40-41,43,45,47,49H,9-14H2,1-3H3,(H,37,42,48)/t15-,16?,17+,20-,22-,24-,25-,30+,36-/m0/s1
• InChIKey: FLDKUXXWMPSFMZ-FACYCEBKSA-N
• XLogP: -0.40
• TPSA: 250.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	-0.40
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione (CID 10700186) is 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N2C[C@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)C2)[C@H](O)[C@H](C)O1.

What is the InChIKey of 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione?

The InChIKey is FLDKUXXWMPSFMZ-FACYCEBKSA-N. The full InChI is InChI=1S/C36H41N3O14/c1-15-30(43)20(38-12-17(14-40)52-24(13-38)39-8-7-23(42)37-35(39)48)9-25(51-15)53-22-11-36(49,16(2)41)10-19-27(22)34(47)29-28(32(19)45)31(44)18-5-4-6-21(50-3)26(18)33(29)46/h4-8,15-17,20,22,24-25,30,40-41,43,45,47,49H,9-14H2,1-3H3,(H,37,42,48)/t15-,16?,17+,20-,22-,24-,25-,30+,36-/m0/s1.

What are the key properties of 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione?

1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione has a molecular weight of 739.73 g/mol, XLogP of -0.40, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-6-(hydroxymethyl)-4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10700186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).