7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H29NO10 — CID 20605149

About 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 20605149) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 20605149
• Molecular Formula: C27H29NO10
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.18
• IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3C1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C27H29NO10/c1-10-22(31)14(28)6-16(38-10)12-7-27(36,17(30)9-29)8-13-18(12)25(34)21-20(24(13)33)23(32)11-4-3-5-15(37-2)19(11)26(21)35/h3-5,10,12,14,16,22,29,31,33-34,36H,6-9,28H2,1-2H3
• InChIKey: FOBRROYFZIHTLE-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 196.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 20605149) is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3C1CC(N)C(O)C(C)O1.

What is the InChIKey of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is FOBRROYFZIHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO10/c1-10-22(31)14(28)6-16(38-10)12-7-27(36,17(30)9-29)8-13-18(12)25(34)21-20(24(13)33)23(32)11-4-3-5-15(37-2)19(11)26(21)35/h3-5,10,12,14,16,22,29,31,33-34,36H,6-9,28H2,1-2H3.

What are the key properties of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 527.53 g/mol, XLogP of 0.07, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 20605149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).