(7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H31NO11 — CID 153448344

About (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 153448344) has the molecular formula C27H31NO11 and a molecular weight of 545.54 g/mol. Its IUPAC name is (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 153448344
• Molecular Formula: C27H31NO11
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.19
• IUPAC Name: (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCC(O)C(N)CC(O)O[C@H]1C[C@](O)(C(=O)CO)Cc2c(O)c3c(c(O)c21)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C27H31NO11/c1-3-14(30)13(28)7-18(32)39-16-9-27(37,17(31)10-29)8-12-20(16)26(36)22-21(24(12)34)23(33)11-5-4-6-15(38-2)19(11)25(22)35/h4-6,13-14,16,18,29-30,32,34,36-37H,3,7-10,28H2,1-2H3/t13?,14?,16-,18?,27-/m0/s1
• InChIKey: TXAAJAPNZQWVNB-ILAXUDTNSA-N
• XLogP: -0.02
• TPSA: 217.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 153448344) is (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CCC(O)C(N)CC(O)O[C@H]1C[C@](O)(C(=O)CO)Cc2c(O)c3c(c(O)c21)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is TXAAJAPNZQWVNB-ILAXUDTNSA-N. The full InChI is InChI=1S/C27H31NO11/c1-3-14(30)13(28)7-18(32)39-16-9-27(37,17(31)10-29)8-12-20(16)26(36)22-21(24(12)34)23(33)11-5-4-6-15(38-2)19(11)25(22)35/h4-6,13-14,16,18,29-30,32,34,36-37H,3,7-10,28H2,1-2H3/t13?,14?,16-,18?,27-/m0/s1.

What are the key properties of (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 545.54 g/mol, XLogP of -0.02, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-(3-amino-1,4-dihydroxyhexoxy)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 153448344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).