(4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

C28H35N3O8 — CID 91519386

About (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 91519386) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91519386
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3C(=NO)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H35N3O8/c1-27(2,3)8-6-7-12-11-16(31(4)5)14-9-13-10-15-20(30-39)23(34)19(26(29)37)25(36)28(15,38)24(35)17(13)22(33)18(14)21(12)32/h11,13,15,32-34,38-39H,6-10H2,1-5H3,(H2,29,37)/t13-,15-,28-/m0/s1
• InChIKey: XUQCWTTWTMMNSZ-OANHIGOFSA-N
• XLogP: 2.30
• TPSA: 193.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 91519386) is (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is CN(C)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3C(=NO)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is XUQCWTTWTMMNSZ-OANHIGOFSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-27(2,3)8-6-7-12-11-16(31(4)5)14-9-13-10-15-20(30-39)23(34)19(26(29)37)25(36)28(15,38)24(35)17(13)22(33)18(14)21(12)32/h11,13,15,32-34,38-39H,6-10H2,1-5H3,(H2,29,37)/t13-,15-,28-/m0/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 2.30, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-9-(4,4-dimethylpentyl)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91519386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).