7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione

C27H29NO11 — CID 67853878

About 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione

7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 67853878) has the molecular formula C27H29NO11 and a molecular weight of 543.53 g/mol. Its IUPAC name is 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 67853878
• Molecular Formula: C27H29NO11
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.17
• IUPAC Name: 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C[C@H]1O[C@@H](OC2CC(O)(OCC(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O
• InChI: InChI=1S/C27H29NO11/c1-11-22(31)16(28)6-18(38-11)39-17-8-27(36,37-10-12(30)9-29)7-15-19(17)26(35)21-20(25(15)34)23(32)13-4-2-3-5-14(13)24(21)33/h2-5,11,16-18,22,29,31,34-36H,6-10,28H2,1H3/t11-,16+,17?,18+,22+,27?/m1/s1
• InChIKey: XOTIRMWKFCNNBU-VZYVNLLISA-N
• XLogP: -0.03
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
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 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione (CID 67853878) is 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione is C[C@H]1O[C@@H](OC2CC(O)(OCC(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.

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

The InChIKey is XOTIRMWKFCNNBU-VZYVNLLISA-N. The full InChI is InChI=1S/C27H29NO11/c1-11-22(31)16(28)6-18(38-11)39-17-8-27(36,37-10-12(30)9-29)7-15-19(17)26(35)21-20(25(15)34)23(32)13-4-2-3-5-14(13)24(21)33/h2-5,11,16-18,22,29,31,34-36H,6-10,28H2,1H3/t11-,16+,17?,18+,22+,27?/m1/s1.

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

7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 543.53 g/mol, XLogP of -0.03, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 67853878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).