(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione

C31H36N2O11 — CID 97295771

About (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione

(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 97295771) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 97295771
• Molecular Formula: C31H36N2O11
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.23
• IUPAC Name: (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
• InChI: InChI=1S/C31H36N2O11/c1-14-26(35)17(32)10-21(43-14)44-19-12-31(40,20(34)13-33-6-8-42-9-7-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,35,37,39-40H,6-13,32H2,1-2H3/t14-,17-,19-,21+,26+,31+/m1/s1
• InChIKey: JQWTYSBYFQTQGG-NDAQAYMYSA-N
• XLogP: 0.34
• TPSA: 198.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 97295771) is (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1.

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

The InChIKey is JQWTYSBYFQTQGG-NDAQAYMYSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-14-26(35)17(32)10-21(43-14)44-19-12-31(40,20(34)13-33-6-8-42-9-7-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,35,37,39-40H,6-13,32H2,1-2H3/t14-,17-,19-,21+,26+,31+/m1/s1.

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

(7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 612.63 g/mol, XLogP of 0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-morpholin-4-ylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 97295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).