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

C32H36N2O11 — CID 25008734

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

(7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 25008734) has the molecular formula C32H36N2O11 and a molecular weight of 624.64 g/mol. Its IUPAC name is (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 25008734
• Molecular Formula: C32H36N2O11
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.23
• IUPAC Name: (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3OC1C[C@@H](/N=C/N2CCOCC2)C(O)C(C)O1
• InChI: InChI=1S/C32H36N2O11/c1-15-27(36)19(33-14-34-7-9-43-10-8-34)11-22(44-15)45-21-13-32(41,16(2)35)12-18-24(21)31(40)26-25(29(18)38)28(37)17-5-4-6-20(42-3)23(17)30(26)39/h4-6,14-15,19,21-22,27,36,38,40-41H,7-13H2,1-3H3/b33-14+/t15?,19-,21+,22?,27?,32?/m1/s1
• InChIKey: ACKVRPZIUZEINJ-GFXDWPKYSA-N
• XLogP: 1.43
• TPSA: 184.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 25008734) is (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3OC1C[C@@H](/N=C/N2CCOCC2)C(O)C(C)O1.

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

The InChIKey is ACKVRPZIUZEINJ-GFXDWPKYSA-N. The full InChI is InChI=1S/C32H36N2O11/c1-15-27(36)19(33-14-34-7-9-43-10-8-34)11-22(44-15)45-21-13-32(41,16(2)35)12-18-24(21)31(40)26-25(29(18)38)28(37)17-5-4-6-20(42-3)23(17)30(26)39/h4-6,14-15,19,21-22,27,36,38,40-41H,7-13H2,1-3H3/b33-14+/t15?,19-,21+,22?,27?,32?/m1/s1.

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

(7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 624.64 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 25008734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).