(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C31H34N4O9 — CID 91615223

About (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91615223) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91615223
• Molecular Formula: C31H34N4O9
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.23
• IUPAC Name: (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CO/N=N/c1cc(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)ccc1OC
• InChI: InChI=1S/C31H34N4O9/c1-29-12-16-15(14-7-10-19(43-5)17(11-14)33-34-44-6)8-9-18(36)20(16)23(37)22(29)27(40)31(42)26(39)21(28(32)41)24(38)25(35(3)4)30(31,2)13-29/h7-11,21-22,25,36,42H,12-13H2,1-6H3,(H2,32,41)/b34-33+/t21?,22?,25-,29+,30+,31-/m1/s1
• InChIKey: CHOTUWGZGKRUKY-PGUQQSIFSA-N
• XLogP: 1.97
• TPSA: 198.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91615223) is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CO/N=N/c1cc(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)ccc1OC.

What is the InChIKey of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is CHOTUWGZGKRUKY-PGUQQSIFSA-N. The full InChI is InChI=1S/C31H34N4O9/c1-29-12-16-15(14-7-10-19(43-5)17(11-14)33-34-44-6)8-9-18(36)20(16)23(37)22(29)27(40)31(42)26(39)21(28(32)41)24(38)25(35(3)4)30(31,2)13-29/h7-11,21-22,25,36,42H,12-13H2,1-6H3,(H2,32,41)/b34-33+/t21?,22?,25-,29+,30+,31-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91615223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).