10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C28H33NO11 — CID 11757496

About 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 11757496) has the molecular formula C28H33NO11 and a molecular weight of 559.57 g/mol. Its IUPAC name is 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 11757496
• Molecular Formula: C28H33NO11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.21
• IUPAC Name: 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCC1(O)CC(O)c2c(O)c3c(c(O)c2C1O[C@@H]1C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O
• InChI: InChI=1S/C28H33NO11/c1-5-28(38)9-14(32)18-21(27(28)40-15-8-11(29(3)4)22(33)10(2)39-15)26(37)20-19(25(18)36)23(34)16-12(30)6-7-13(31)17(16)24(20)35/h6-7,10-11,14-15,22,27,30-33,36-38H,5,8-9H2,1-4H3/t10-,11-,14?,15-,22+,27?,28?/m1/s1
• InChIKey: CXCRIUPPLCQPTC-CHCNDBRGSA-N
• XLogP: 1.35
• TPSA: 197.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	1.35
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 11757496) is 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CCC1(O)CC(O)c2c(O)c3c(c(O)c2C1O[C@@H]1C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O.

What is the InChIKey of 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is CXCRIUPPLCQPTC-CHCNDBRGSA-N. The full InChI is InChI=1S/C28H33NO11/c1-5-28(38)9-14(32)18-21(27(28)40-15-8-11(29(3)4)22(33)10(2)39-15)26(37)20-19(25(18)36)23(34)16-12(30)6-7-13(31)17(16)24(20)35/h6-7,10-11,14-15,22,27,30-33,36-38H,5,8-9H2,1-4H3/t10-,11-,14?,15-,22+,27?,28?/m1/s1.

What are the key properties of 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 559.57 g/mol, XLogP of 1.35, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,7,9,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 11757496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).