(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H33N3O8 — CID 91293425

About (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91293425) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91293425
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)CNC5CCCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H33N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-30-13-5-3-4-6-13)7-8-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h7-8,12-13,16,19,21-22,30,32,39H,3-6,9-11H2,1-2H3,(H2,29,38)/t12-,16-,19?,21?,22-,28-/m0/s1
• InChIKey: JJQLXCKCLJYQLD-ZISZUEPCSA-N
• XLogP: -0.42
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91293425) is (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)CNC5CCCC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JJQLXCKCLJYQLD-ZISZUEPCSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-30-13-5-3-4-6-13)7-8-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h7-8,12-13,16,19,21-22,30,32,39H,3-6,9-11H2,1-2H3,(H2,29,38)/t12-,16-,19?,21?,22-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 539.59 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91293425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).