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

C33H32N2O12 — CID 57129876

About (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 57129876) has the molecular formula C33H32N2O12 and a molecular weight of 648.62 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 57129876
• Molecular Formula: C33H32N2O12
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.20
• IUPAC Name: (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-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(OCOc2ccc(N)cc2)cccc1C3=O
• InChI: InChI=1S/C33H32N2O12/c1-14-28(37)20(35-43)10-23(46-14)47-22-12-33(42,15(2)36)11-19-25(22)32(41)27-26(30(19)39)29(38)18-4-3-5-21(24(18)31(27)40)45-13-44-17-8-6-16(34)7-9-17/h3-9,14,20,22-23,35,39,41-43H,10-13,34H2,1-2H3/t14?,20?,22-,23?,33-/m0/s1
• InChIKey: VQXDSQANOFZOSF-XRPQYFDISA-N
• XLogP: 2.25
• TPSA: 224.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 57129876) is (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-6,9,11-trihydroxy-7-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-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(OCOc2ccc(N)cc2)cccc1C3=O.

What is the InChIKey of (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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 VQXDSQANOFZOSF-XRPQYFDISA-N. The full InChI is InChI=1S/C33H32N2O12/c1-14-28(37)20(35-43)10-23(46-14)47-22-12-33(42,15(2)36)11-19-25(22)32(41)27-26(30(19)39)29(38)18-4-3-5-21(24(18)31(27)40)45-13-44-17-8-6-16(34)7-9-17/h3-9,14,20,22-23,35,39,41-43H,10-13,34H2,1-2H3/t14?,20?,22-,23?,33-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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-[(4-aminophenoxy)methoxy]-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 648.62 g/mol, XLogP of 2.25, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-4-[(4-aminophenoxy)methoxy]-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 57129876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).