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

C30H32O12 — CID 160770402

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

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 160770402) has the molecular formula C30H32O12 and a molecular weight of 584.57 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 160770402
• Molecular Formula: C30H32O12
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.19
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(C)=O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C30H32O12/c1-12(32)7-14-8-20(41-13(2)25(14)34)42-18-10-30(39,19(33)11-31)9-16-22(18)29(38)24-23(27(16)36)26(35)15-5-4-6-17(40-3)21(15)28(24)37/h4-6,13-14,18,20,25,31,34,36,38-39H,7-11H2,1-3H3/t13-,14-,18-,20-,25+,30-/m0/s1
• InChIKey: GNRRCTLLMLDCIW-ASXZEBCCSA-N
• XLogP: 1.27
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 160770402) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(C)=O)[C@H](O)[C@H](C)O1.

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

The InChIKey is GNRRCTLLMLDCIW-ASXZEBCCSA-N. The full InChI is InChI=1S/C30H32O12/c1-12(32)7-14-8-20(41-13(2)25(14)34)42-18-10-30(39,19(33)11-31)9-16-22(18)29(38)24-23(27(16)36)26(35)15-5-4-6-17(40-3)21(15)28(24)37/h4-6,13-14,18,20,25,31,34,36,38-39H,7-11H2,1-3H3/t13-,14-,18-,20-,25+,30-/m0/s1.

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

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 584.57 g/mol, XLogP of 1.27, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 160770402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).