(7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

C25H27NO9 — CID 11755113

About (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 11755113) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 11755113
• Molecular Formula: C25H27NO9
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.17
• IUPAC Name: (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3/t10?,14-,15+,16-,17-,25-/m0/s1
• InChIKey: HSDGDISMODBEAN-UPOFGPJLSA-N
• XLogP: 0.42
• TPSA: 179.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 11755113) is (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is CC(O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HSDGDISMODBEAN-UPOFGPJLSA-N. The full InChI is InChI=1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3/t10?,14-,15+,16-,17-,25-/m0/s1.

What are the key properties of (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 485.49 g/mol, XLogP of 0.42, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 11755113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).