(4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N4O8 — CID 158542321

About (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158542321) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158542321
• Molecular Formula: C27H34N4O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C(=O)CCCN)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)C1=C2O
• InChI: InChI=1S/C27H34N4O8/c1-30(2)15-10-13(16(32)6-5-7-28)21(33)18-12(15)8-11-9-14-20(31(3)4)23(35)19(26(29)38)25(37)27(14,39)24(36)17(11)22(18)34/h10-11,14,20,33-34,37,39H,5-9,28H2,1-4H3,(H2,29,38)/t11-,14-,20-,27-/m0/s1
• InChIKey: MACIUHMGCJYERE-RHXLWHNRSA-N
• XLogP: -0.05
• TPSA: 207.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158542321) is (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C(=O)CCCN)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)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MACIUHMGCJYERE-RHXLWHNRSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-30(2)15-10-13(16(32)6-5-7-28)21(33)18-12(15)8-11-9-14-20(31(3)4)23(35)19(26(29)38)25(37)27(14,39)24(36)17(11)22(18)34/h10-11,14,20,33-34,37,39H,5-9,28H2,1-4H3,(H2,29,38)/t11-,14-,20-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of -0.05, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-(4-aminobutanoyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).