(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C35H43N3O13 — CID 175112566

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 175112566) has the molecular formula C35H43N3O13 and a molecular weight of 713.74 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 175112566
• Molecular Formula: C35H43N3O13
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.28
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NN2CCOCC2N2CCOCC2)C(O)C(C)O1
• InChI: InChI=1S/C35H43N3O13/c1-17-30(41)20(36-38-8-11-49-16-24(38)37-6-9-48-10-7-37)12-25(50-17)51-22-14-35(46,23(40)15-39)13-19-27(22)34(45)29-28(32(19)43)31(42)18-4-3-5-21(47-2)26(18)33(29)44/h3-5,17,20,22,24-25,30,36,39,41,43,45-46H,6-16H2,1-2H3/t17?,20?,22-,24?,25?,30?,35-/m0/s1
• InChIKey: FGQUEFAYPSNKAT-CZSBCOAWSA-N
• XLogP: -0.46
• TPSA: 217.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
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 (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 175112566) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NN2CCOCC2N2CCOCC2)C(O)C(C)O1.

What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is FGQUEFAYPSNKAT-CZSBCOAWSA-N. The full InChI is InChI=1S/C35H43N3O13/c1-17-30(41)20(36-38-8-11-49-16-24(38)37-6-9-48-10-7-37)12-25(50-17)51-22-14-35(46,23(40)15-39)13-19-27(22)34(45)29-28(32(19)43)31(42)18-4-3-5-21(47-2)26(18)33(29)44/h3-5,17,20,22,24-25,30,36,39,41,43,45-46H,6-16H2,1-2H3/t17?,20?,22-,24?,25?,30?,35-/m0/s1.

What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 713.74 g/mol, XLogP of -0.46, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(3-morpholin-4-ylmorpholin-4-yl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 175112566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).