(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C28H31NO9 — CID 59835410

About (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 59835410) has the molecular formula C28H31NO9 and a molecular weight of 525.55 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 59835410
• Molecular Formula: C28H31NO9
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.20
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](C)[C@H](C)O1
• InChI: InChI=1S/C28H31NO9/c1-11-12(2)37-19(8-16(11)29)38-18-10-28(35,13(3)30)9-15-21(18)27(34)23-22(25(15)32)24(31)14-6-5-7-17(36-4)20(14)26(23)33/h5-7,11-12,16,18-19,32,34-35H,8-10,29H2,1-4H3/t11-,12+,16+,18+,19+,28+/m1/s1
• InChIKey: ZIVPFHZCRNQJDH-SOSCJKDHSA-N
• XLogP: 2.30
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
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-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 59835410) is (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

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

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

The InChIKey is ZIVPFHZCRNQJDH-SOSCJKDHSA-N. The full InChI is InChI=1S/C28H31NO9/c1-11-12(2)37-19(8-16(11)29)38-18-10-28(35,13(3)30)9-15-21(18)27(34)23-22(25(15)32)24(31)14-6-5-7-17(36-4)20(14)26(23)33/h5-7,11-12,16,18-19,32,34-35H,8-10,29H2,1-4H3/t11-,12+,16+,18+,19+,28+/m1/s1.

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

(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 525.55 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 59835410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).