(4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H37N3O7 — CID 163815354

About (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 163815354) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 163815354
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)[C@@H](N(C)C)C3C[C@@H]1C2
• InChI: InChI=1S/C27H37N3O7/c1-6-7-10-37-17-9-8-16(29(2)3)14-11-13-12-15-21(30(4)5)23(32)20(26(28)35)25(34)27(15,36)24(33)18(13)22(31)19(14)17/h8-9,13,15,20-21,23,31-32,36H,6-7,10-12H2,1-5H3,(H2,28,35)/t13-,15?,20?,21-,23?,27-/m0/s1
• InChIKey: JDUIJNZLGJSEJH-OYMYHWOZSA-N
• XLogP: 0.67
• TPSA: 153.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 163815354) is (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)[C@@H](N(C)C)C3C[C@@H]1C2.

What is the InChIKey of (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is JDUIJNZLGJSEJH-OYMYHWOZSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-6-7-10-37-17-9-8-16(29(2)3)14-11-13-12-15-21(30(4)5)23(32)20(26(28)35)25(34)27(15,36)24(33)18(13)22(31)19(14)17/h8-9,13,15,20-21,23,31-32,36H,6-7,10-12H2,1-5H3,(H2,28,35)/t13-,15?,20?,21-,23?,27-/m0/s1.

What are the key properties of (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 163815354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).