(4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H32N2O7 — CID 142722905

About (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 142722905) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 142722905
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C(C)(C)C)c4O)CC3CC12
• InChI: InChI=1S/C25H32N2O7/c1-24(2,3)12-7-6-10-8-11-9-13-17(27(4)5)20(30)16(23(26)33)22(32)25(13,34)21(31)15(11)19(29)14(10)18(12)28/h6-7,11,13,16-17,20,28-30,34H,8-9H2,1-5H3,(H2,26,33)/t11?,13?,16?,17-,20?,25-/m0/s1
• InChIKey: FWAOQHHNFGRRKM-TXQBAFCKSA-N
• XLogP: 0.43
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 142722905) is (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)[C@@H]1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C(C)(C)C)c4O)CC3CC12.

What is the InChIKey of (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is FWAOQHHNFGRRKM-TXQBAFCKSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-24(2,3)12-7-6-10-8-11-9-13-17(27(4)5)20(30)16(23(26)33)22(32)25(13,34)21(31)15(11)19(29)14(10)18(12)28/h6-7,11,13,16-17,20,28-30,34H,8-9H2,1-5H3,(H2,26,33)/t11?,13?,16?,17-,20?,25-/m0/s1.

What are the key properties of (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 0.43, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 142722905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).