(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione

C31H34N2O11 — CID 57243111

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 57243111) has the molecular formula C31H34N2O11 and a molecular weight of 610.62 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 57243111
• Molecular Formula: C31H34N2O11
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.22
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN2CCCC2)cccc1C3=O
• InChI: InChI=1S/C31H34N2O11/c1-14-26(35)18(32-41)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(22(16)29(25)38)42-13-33-8-3-4-9-33/h5-7,14,18,20-21,32,37,39-41H,3-4,8-13H2,1-2H3/t14?,18?,20-,21?,31-/m0/s1
• InChIKey: AZEQANXIDPCZBG-UWZDODKYSA-N
• XLogP: 1.68
• TPSA: 192.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	1.68
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': '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-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione (CID 57243111) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN2CCCC2)cccc1C3=O.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is AZEQANXIDPCZBG-UWZDODKYSA-N. The full InChI is InChI=1S/C31H34N2O11/c1-14-26(35)18(32-41)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(22(16)29(25)38)42-13-33-8-3-4-9-33/h5-7,14,18,20-21,32,37,39-41H,3-4,8-13H2,1-2H3/t14?,18?,20-,21?,31-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 610.62 g/mol, XLogP of 1.68, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-4-(pyrrolidin-1-ylmethoxy)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 57243111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).