(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H35N3O7 — CID 90718479

About (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90718479) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90718479
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC(C)(C)C)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H35N3O7/c1-26(2,3)28-25(36)19-22(33)20(30(6)7)14-11-12-10-13-15(29(4)5)8-9-16(31)18(13)21(32)17(12)23(34)27(14,37)24(19)35/h8-9,12,14,17,19-20,31,37H,10-11H2,1-7H3,(H,28,36)/t12-,14-,17?,19?,20-,27-/m0/s1
• InChIKey: SWFPLTHIDJYUGX-KIROHXLSSA-N
• XLogP: 0.36
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90718479) is (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC(C)(C)C)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is SWFPLTHIDJYUGX-KIROHXLSSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-26(2,3)28-25(36)19-22(33)20(30(6)7)14-11-12-10-13-15(29(4)5)8-9-16(31)18(13)21(32)17(12)23(34)27(14,37)24(19)35/h8-9,12,14,17,19-20,31,37H,10-11H2,1-7H3,(H,28,36)/t12-,14-,17?,19?,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90718479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).