(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H34N4O7 — CID 163586097

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 163586097) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 163586097
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(CNOC(C)(C)C)ccc(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C26H34N4O7/c1-25(2,3)37-29-10-11-6-7-15(31)17-13(11)8-12-9-14-19(30(4)5)21(33)18(24(28)35)22(27)26(14,36)23(34)16(12)20(17)32/h6-7,12,14,19,27,29,31-33,36H,8-10H2,1-5H3,(H2,28,35)/b27-22+/t12-,14-,19-,26+/m0/s1
• InChIKey: ABAJZFZKUGMEFT-JFTAFEPNSA-N
• XLogP: 1.23
• TPSA: 189.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 163586097) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(CNOC(C)(C)C)ccc(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ABAJZFZKUGMEFT-JFTAFEPNSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-25(2,3)37-29-10-11-6-7-15(31)17-13(11)8-12-9-14-19(30(4)5)21(33)18(24(28)35)22(27)26(14,36)23(34)16(12)20(17)32/h6-7,12,14,19,27,29,31-33,36H,8-10H2,1-5H3,(H2,28,35)/b27-22+/t12-,14-,19-,26+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 1.23, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163586097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).