(7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C31H36N2O11 — CID 57275352

About (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 57275352) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 57275352
• Molecular Formula: C31H36N2O11
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.23
• IUPAC Name: (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCN(CC)COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NO)C(=O)C(C)O1
• InChI: InChI=1S/C31H36N2O11/c1-5-33(6-2)13-42-19-9-7-8-16-22(19)29(38)25-24(27(16)36)28(37)17-11-31(40,15(4)34)12-20(23(17)30(25)39)44-21-10-18(32-41)26(35)14(3)43-21/h7-9,14,18,20-21,32,37,39-41H,5-6,10-13H2,1-4H3/t14?,18?,20-,21?,31-/m0/s1
• InChIKey: XPHKMXOWRQUDOJ-UWZDODKYSA-N
• XLogP: 1.93
• TPSA: 192.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 57275352) is (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is CCN(CC)COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NO)C(=O)C(C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is XPHKMXOWRQUDOJ-UWZDODKYSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-5-33(6-2)13-42-19-9-7-8-16-22(19)29(38)25-24(27(16)36)28(37)17-11-31(40,15(4)34)12-20(23(17)30(25)39)44-21-10-18(32-41)26(35)14(3)43-21/h7-9,14,18,20-21,32,37,39-41H,5-6,10-13H2,1-4H3/t14?,18?,20-,21?,31-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 612.63 g/mol, XLogP of 1.93, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-4-(diethylaminomethoxy)-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 57275352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).