(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C28H39N3O7 — CID 90942731

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90942731) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90942731
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CCCCCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C28H39N3O7/c1-6-7-8-9-13-12-17(30(2)3)15-10-14-11-16-21(31(4)5)24(34)20(27(29)37)26(36)28(16,38)25(35)18(14)23(33)19(15)22(13)32/h12,14,16,18,20-21,24,32,34,38H,6-11H2,1-5H3,(H2,29,37)/t14-,16-,18?,20?,21-,24?,28-/m1/s1
• InChIKey: XOXFUIMMSBHNSU-DYERICJZSA-N
• XLogP: 0.46
• TPSA: 161.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90942731) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CCCCCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2.

What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is XOXFUIMMSBHNSU-DYERICJZSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-6-7-8-9-13-12-17(30(2)3)15-10-14-11-16-21(31(4)5)24(34)20(27(29)37)26(36)28(16,38)25(35)18(14)23(33)19(15)22(13)32/h12,14,16,18,20-21,24,32,34,38H,6-11H2,1-5H3,(H2,29,37)/t14-,16-,18?,20?,21-,24?,28-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90942731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).