(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35N3O7 — CID 91341877

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91341877) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-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)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91341877
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1cc(-c2ccc(N(C)C)cc2)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/C31H35N3O7/c1-6-14-11-18(15-7-9-17(10-8-15)33(2)3)19-12-16-13-20-24(34(4)5)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(36)22(19)25(14)35/h7-11,16,20-21,23-24,35,41H,6,12-13H2,1-5H3,(H2,32,40)/t16-,20-,21?,23?,24-,31-/m1/s1
• InChIKey: UCMRYJPABFGYTD-IERGWSHDSA-N
• XLogP: 1.16
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
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)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-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)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91341877) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-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)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-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)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1cc(-c2ccc(N(C)C)cc2)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-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is UCMRYJPABFGYTD-IERGWSHDSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-6-14-11-18(15-7-9-17(10-8-15)33(2)3)19-12-16-13-20-24(34(4)5)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(36)22(19)25(14)35/h7-11,16,20-21,23-24,35,41H,6,12-13H2,1-5H3,(H2,32,40)/t16-,20-,21?,23?,24-,31-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91341877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).