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

C28H32O10 — CID 70668163

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

(7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70668163) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70668163
• Molecular Formula: C28H32O10
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC1O[C@@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)C[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C28H32O10/c1-12-8-18(37-13(2)23(12)31)38-17-10-28(36,6-7-29)9-16-20(17)27(35)22-21(25(16)33)24(32)15-5-3-4-14(11-30)19(15)26(22)34/h3-5,12-13,17-18,23,29-31,33,35-36H,6-11H2,1-2H3/t12-,13?,17+,18+,23+,28+/m1/s1
• InChIKey: JQCPXWFUOCWFAI-USQSEUIMSA-N
• XLogP: 1.61
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
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,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 70668163) is (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is CC1O[C@@H](O[C@H]2C[C@](O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)C[C@@H](C)[C@@H]1O.

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

The InChIKey is JQCPXWFUOCWFAI-USQSEUIMSA-N. The full InChI is InChI=1S/C28H32O10/c1-12-8-18(37-13(2)23(12)31)38-17-10-28(36,6-7-29)9-16-20(17)27(35)22-21(25(16)33)24(32)15-5-3-4-14(11-30)19(15)26(22)34/h3-5,12-13,17-18,23,29-31,33,35-36H,6-11H2,1-2H3/t12-,13?,17+,18+,23+,28+/m1/s1.

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

(7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 528.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R)-6,9,11-trihydroxy-7-[(2R,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).