(4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H35N3O8 — CID 91456387

About (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91456387) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91456387
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-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(CCC(=O)NC(C)(C)C)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C28H35N3O8/c1-27(2,3)30-17(33)9-7-12-6-8-16(32)19-14(12)10-13-11-15-21(31(4)5)23(35)20(26(29)38)25(37)28(15,39)24(36)18(13)22(19)34/h6,8,13,15,18,20-21,32,39H,7,9-11H2,1-5H3,(H2,29,38)(H,30,33)/t13-,15-,18?,20?,21-,28-/m1/s1
• InChIKey: WCQFJRWWBZNIAM-PFERMKEFSA-N
• XLogP: -0.29
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91456387) is (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-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 (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-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(CCC(=O)NC(C)(C)C)c4C[C@@H]3C[C@H]12.

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

The InChIKey is WCQFJRWWBZNIAM-PFERMKEFSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-27(2,3)30-17(33)9-7-12-6-8-16(32)19-14(12)10-13-11-15-21(31(4)5)23(35)20(26(29)38)25(37)28(15,39)24(36)18(13)22(19)34/h6,8,13,15,18,20-21,32,39H,7,9-11H2,1-5H3,(H2,29,38)(H,30,33)/t13-,15-,18?,20?,21-,28-/m1/s1.

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

(4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91456387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).