(7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H37N3O13 — CID 58767011

About (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 58767011) has the molecular formula C33H37N3O13 and a molecular weight of 683.67 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 58767011
• Molecular Formula: C33H37N3O13
• Molecular Weight: 683.67 g/mol
• Exact Mass: 683.23
• IUPAC Name: (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-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)=O)C[C@@H]3OC1CC(N=[N+]=[N-])C(OC2CC(O)C(O)C(C)O2)C(C)O1
• InChI: InChI=1S/C33H37N3O13/c1-12-27(39)18(38)9-22(46-12)49-32-13(2)47-21(8-17(32)35-36-34)48-20-11-33(44,14(3)37)10-16-24(20)31(43)26-25(29(16)41)28(40)15-6-5-7-19(45-4)23(15)30(26)42/h5-7,12-13,17-18,20-22,27,32,38-39,41,43-44H,8-11H2,1-4H3/t12?,13?,17?,18?,20-,21?,22?,27?,32?,33-/m0/s1
• InChIKey: AYMUZTGNSZQHQK-OMFYGSFWSA-N
• XLogP: 2.26
• TPSA: 247.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.67
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 58767011) is (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-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)=O)C[C@@H]3OC1CC(N=[N+]=[N-])C(OC2CC(O)C(O)C(C)O2)C(C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is AYMUZTGNSZQHQK-OMFYGSFWSA-N. The full InChI is InChI=1S/C33H37N3O13/c1-12-27(39)18(38)9-22(46-12)49-32-13(2)47-21(8-17(32)35-36-34)48-20-11-33(44,14(3)37)10-16-24(20)31(43)26-25(29(16)41)28(40)15-6-5-7-19(45-4)23(15)30(26)42/h5-7,12-13,17-18,20-22,27,32,38-39,41,43-44H,8-11H2,1-4H3/t12?,13?,17?,18?,20-,21?,22?,27?,32?,33-/m0/s1.

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

(7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 683.67 g/mol, XLogP of 2.26, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[4-azido-5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 58767011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).