(7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C26H27NO9 — CID 130330353

About (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 130330353) has the molecular formula C26H27NO9 and a molecular weight of 497.50 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 130330353
• Molecular Formula: C26H27NO9
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.17
• IUPAC Name: (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CO[C@@H](C)[C@@H](O)[C@H]2N)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C26H27NO9/c1-10-21(29)20(27)16(9-35-10)36-15-8-26(34,11(2)28)7-14-17(15)25(33)19-18(24(14)32)22(30)12-5-3-4-6-13(12)23(19)31/h3-6,10,15-16,20-21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16?,20-,21+,26-/m0/s1
• InChIKey: MYYXGKBMVAJUON-GJCIXMCHSA-N
• XLogP: 0.67
• TPSA: 176.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
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-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 130330353) is (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CO[C@@H](C)[C@@H](O)[C@H]2N)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is MYYXGKBMVAJUON-GJCIXMCHSA-N. The full InChI is InChI=1S/C26H27NO9/c1-10-21(29)20(27)16(9-35-10)36-15-8-26(34,11(2)28)7-14-17(15)25(33)19-18(24(14)32)22(30)12-5-3-4-6-13(12)23(19)31/h3-6,10,15-16,20-21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16?,20-,21+,26-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 497.50 g/mol, XLogP of 0.67, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 130330353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).