(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C28H30O10 — CID 70372615

About (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70372615) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70372615
• Molecular Formula: C28H30O10
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.18
• IUPAC Name: (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]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]1CC[C@@H](O)[C@@H](C)C1
• InChI: InChI=1S/C28H30O10/c1-12-8-13(6-7-16(12)30)38-18-10-28(36,19(31)11-29)9-15-21(18)27(35)23-22(25(15)33)24(32)14-4-3-5-17(37-2)20(14)26(23)34/h3-5,12-13,16,18,29-30,33,35-36H,6-11H2,1-2H3/t12-,13+,16+,18+,28+/m0/s1
• InChIKey: NSOMWTGGDVEABV-LTDHSNJXSA-N
• XLogP: 1.73
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.73
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 (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 70372615) is (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]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]1CC[C@@H](O)[C@@H](C)C1.

What is the InChIKey of (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is NSOMWTGGDVEABV-LTDHSNJXSA-N. The full InChI is InChI=1S/C28H30O10/c1-12-8-13(6-7-16(12)30)38-18-10-28(36,19(31)11-29)9-15-21(18)27(35)23-22(25(15)33)24(32)14-4-3-5-17(37-2)20(14)26(23)34/h3-5,12-13,16,18,29-30,33,35-36H,6-11H2,1-2H3/t12-,13+,16+,18+,28+/m0/s1.

What are the key properties of (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 526.54 g/mol, XLogP of 1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70372615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).