(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H30N2O10 — CID 131878179

About (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 131878179) has the molecular formula C27H30N2O10 and a molecular weight of 542.54 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 131878179
• Molecular Formula: C27H30N2O10
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.19
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
• InChIKey: HUDHPOXZMUHYAB-VGBVRHCVSA-N
• XLogP: 1.29
• TPSA: 201.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	1.29
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 131878179) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=NO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HUDHPOXZMUHYAB-VGBVRHCVSA-N. The full InChI is InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 542.54 g/mol, XLogP of 1.29, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(N-hydroxy-C-methylcarbonimidoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 131878179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).