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

C24H28N2O7 — CID 54712477

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

(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54712477) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54712477
• Molecular Formula: C24H28N2O7
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCc1cc(CN)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C24H28N2O7/c1-2-3-4-10-5-12(9-25)19(28)17-14(10)7-11-6-13-8-15(27)18(23(26)32)22(31)24(13,33)21(30)16(11)20(17)29/h5,11,13,28-29,31,33H,2-4,6-9,25H2,1H3,(H2,26,32)/t11-,13+,24+/m1/s1
• InChIKey: QZGSZLLHTHJGLW-SINSKDIDSA-N
• XLogP: 1.23
• TPSA: 184.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54712477) is (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCc1cc(CN)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is QZGSZLLHTHJGLW-SINSKDIDSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-2-3-4-10-5-12(9-25)19(28)17-14(10)7-11-6-13-8-15(27)18(23(26)32)22(31)24(13,33)21(30)16(11)20(17)29/h5,11,13,28-29,31,33H,2-4,6-9,25H2,1H3,(H2,26,32)/t11-,13+,24+/m1/s1.

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

(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54712477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).