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

C26H27NO10 — CID 163653886

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

(7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 163653886) has the molecular formula C26H27NO10 and a molecular weight of 513.50 g/mol. Its IUPAC name is (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 163653886
• Molecular Formula: C26H27NO10
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.16
• IUPAC Name: (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(N)cccc2C4=O)CC[C@@H]1O
• InChI: InChI=1S/C26H27NO10/c1-10-14(29)5-6-17(36-10)37-15-8-26(35,16(30)9-28)7-12-19(15)25(34)21-20(23(12)32)22(31)11-3-2-4-13(27)18(11)24(21)33/h2-4,10,14-15,17,28-29,32,34-35H,5-9,27H2,1H3/t10-,14-,15-,17-,26-/m0/s1
• InChIKey: IONMGHBQCWWMHE-XQHNRUOXSA-N
• XLogP: 0.64
• TPSA: 196.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 163653886) is (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(N)cccc2C4=O)CC[C@@H]1O.

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

The InChIKey is IONMGHBQCWWMHE-XQHNRUOXSA-N. The full InChI is InChI=1S/C26H27NO10/c1-10-14(29)5-6-17(36-10)37-15-8-26(35,16(30)9-28)7-12-19(15)25(34)21-20(23(12)32)22(31)11-3-2-4-13(27)18(11)24(21)33/h2-4,10,14-15,17,28-29,32,34-35H,5-9,27H2,1H3/t10-,14-,15-,17-,26-/m0/s1.

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

(7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 513.50 g/mol, XLogP of 0.64, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-4-amino-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 163653886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).