(7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H27NO10 — CID 70880366

About (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70880366) has the molecular formula C27H27NO10 and a molecular weight of 525.51 g/mol. Its IUPAC name is (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70880366
• Molecular Formula: C27H27NO10
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.16
• IUPAC Name: (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-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)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1CC(N)C=C(C)O1
• InChI: InChI=1S/C27H27NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-6,12,16,18,29,32,34-35H,7-10,28H2,1-2H3/t12?,16-,18+,27-/m0/s1
• InChIKey: FMQQRDUMQGDICO-GBWJXMDLSA-N
• XLogP: 1.16
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
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 (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 70880366) is (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-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)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1CC(N)C=C(C)O1.

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

The InChIKey is FMQQRDUMQGDICO-GBWJXMDLSA-N. The full InChI is InChI=1S/C27H27NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-6,12,16,18,29,32,34-35H,7-10,28H2,1-2H3/t12?,16-,18+,27-/m0/s1.

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

(7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 525.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[[(2S)-4-amino-6-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70880366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).