[1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C26H30N4O11 — CID 57095868

About [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 57095868) has the molecular formula C26H30N4O11 and a molecular weight of 574.54 g/mol. Its IUPAC name is [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 57095868
• Molecular Formula: C26H30N4O11
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.19
• IUPAC Name: [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(NC(=O)O)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
• InChI: InChI=1S/C26H30N4O11/c1-7-9-5-6-10(29-24(38)8(2)28-25(39)40)17(31)12(9)18(32)13-11(7)19(33)15-16(30(3)4)20(34)14(23(27)37)22(36)26(15,41)21(13)35/h5-8,11,13-16,19,28,31,33,41H,1-4H3,(H2,27,37)(H,29,38)(H,39,40)/t7?,8?,11?,13?,14?,15?,16-,19?,26-/m0/s1
• InChIKey: FEDLZEPAFXTNGT-YPBFKFEXSA-N
• XLogP: -2.01
• TPSA: 253.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 57095868) is [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C.

What is the InChIKey of [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is FEDLZEPAFXTNGT-YPBFKFEXSA-N. The full InChI is InChI=1S/C26H30N4O11/c1-7-9-5-6-10(29-24(38)8(2)28-25(39)40)17(31)12(9)18(32)13-11(7)19(33)15-16(30(3)4)20(34)14(23(27)37)22(36)26(15,41)21(13)35/h5-8,11,13-16,19,28,31,33,41H,1-4H3,(H2,27,37)(H,29,38)(H,39,40)/t7?,8?,11?,13?,14?,15?,16-,19?,26-/m0/s1.

What are the key properties of [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

[1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 574.54 g/mol, XLogP of -2.01, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 57095868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).