(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H34N4O8 — CID 136656760

About (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136656760) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 136656760
• Molecular Formula: C27H34N4O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=NOC(C)(C)C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H34N4O8/c1-10(30-39-26(2,3)4)12-9-15(28)20(32)17-13(12)7-11-8-14-19(31(5)6)22(34)18(25(29)37)24(36)27(14,38)23(35)16(11)21(17)33/h9,11,14,16,18-19,32,38H,7-8,28H2,1-6H3,(H2,29,37)/t11-,14-,16?,18?,19-,27-/m0/s1
• InChIKey: NJMGCGASHYNNDK-QERTWKSSSA-N
• XLogP: -0.01
• TPSA: 202.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136656760) is (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=NOC(C)(C)C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NJMGCGASHYNNDK-QERTWKSSSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-10(30-39-26(2,3)4)12-9-15(28)20(32)17-13(12)7-11-8-14-19(31(5)6)22(34)18(25(29)37)24(36)27(14,38)23(35)16(11)21(17)33/h9,11,14,16,18-19,32,38H,7-8,28H2,1-6H3,(H2,29,37)/t11-,14-,16?,18?,19-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of -0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136656760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).