(7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H27NO11 — CID 144526963

About (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 144526963) has the molecular formula C27H27NO11 and a molecular weight of 541.51 g/mol. Its IUPAC name is (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 144526963
• Molecular Formula: C27H27NO11
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.16
• IUPAC Name: (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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]1CC2(N)CC(O1)[C@H]2O
• InChI: InChI=1S/C27H27NO11/c1-37-12-4-2-3-10-17(12)23(33)20-19(21(10)31)22(32)11-5-27(36,15(30)9-29)7-13(18(11)24(20)34)38-16-8-26(28)6-14(39-16)25(26)35/h2-4,13-14,16,25,29,32,34-36H,5-9,28H2,1H3/t13-,14?,16+,25+,26?,27-/m0/s1
• InChIKey: KVEAGLFPLSVVHD-ZLNFWCAYSA-N
• XLogP: -0.24
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	-0.24
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 144526963) is (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-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]1CC2(N)CC(O1)[C@H]2O.

What is the InChIKey of (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KVEAGLFPLSVVHD-ZLNFWCAYSA-N. The full InChI is InChI=1S/C27H27NO11/c1-37-12-4-2-3-10-17(12)23(33)20-19(21(10)31)22(32)11-5-27(36,15(30)9-29)7-13(18(11)24(20)34)38-16-8-26(28)6-14(39-16)25(26)35/h2-4,13-14,16,25,29,32,34-36H,5-9,28H2,1H3/t13-,14?,16+,25+,26?,27-/m0/s1.

What are the key properties of (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 541.51 g/mol, XLogP of -0.24, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 144526963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).