(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol

C32H39NO11 — CID 172625505

About (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol (PubChem CID 172625505) has the molecular formula C32H39NO11 and a molecular weight of 613.66 g/mol. Its IUPAC name is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol.

Molecular Properties

• Compound Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
• PubChem CID: 172625505
• Molecular Formula: C32H39NO11
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.25
• IUPAC Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
• SMILES: CO[C@H]1C[C@@H](N2CCOCC2)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3
• InChI: InChI=1S/C21H18O7.C11H21NO4/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-8-11(13)9(7-10(14-2)16-8)12-3-5-15-6-4-12/h2-4,9,22,24,26H,5-8H2,1H3;8-11,13H,3-7H2,1-2H3/t9-;8?,9-,10-,11?/m01/s1
• InChIKey: ZLTJRNUREHKBBL-MBJQXHJRSA-N
• XLogP: 1.38
• TPSA: 172.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
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 (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol?

The IUPAC name of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol (CID 172625505) is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol.

What is the SMILES notation for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol?

The canonical SMILES for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol is CO[C@H]1C[C@@H](N2CCOCC2)C(O)C(C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3.

What is the InChIKey of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol?

The InChIKey is ZLTJRNUREHKBBL-MBJQXHJRSA-N. The full InChI is InChI=1S/C21H18O7.C11H21NO4/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-8-11(13)9(7-10(14-2)16-8)12-3-5-15-6-4-12/h2-4,9,22,24,26H,5-8H2,1H3;8-11,13H,3-7H2,1-2H3/t9-;8?,9-,10-,11?/m01/s1.

What are the key properties of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol?

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol has a molecular weight of 613.66 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol is sourced from PubChem (CID 172625505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).