(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H29N3O8 — CID 91115313

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91115313) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91115313
• Molecular Formula: C26H29N3O8
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(C(=O)N2CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H29N3O8/c1-28(2)15-10-14(25(36)29-5-3-4-6-29)20(31)18-13(15)8-11-7-12-9-16(30)19(24(27)35)23(34)26(12,37)22(33)17(11)21(18)32/h10-12,17,19,31,37H,3-9H2,1-2H3,(H2,27,35)/t11-,12+,17?,19?,26+/m1/s1
• InChIKey: SESJIHWHFRPQLG-FFZVCTGZSA-N
• XLogP: -0.37
• TPSA: 175.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	-0.37
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 (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91115313) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(C(=O)N2CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is SESJIHWHFRPQLG-FFZVCTGZSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-28(2)15-10-14(25(36)29-5-3-4-6-29)20(31)18-13(15)8-11-7-12-9-16(30)19(24(27)35)23(34)26(12,37)22(33)17(11)21(18)32/h10-12,17,19,31,37H,3-9H2,1-2H3,(H2,27,35)/t11-,12+,17?,19?,26+/m1/s1.

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

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrrolidine-1-carbonyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91115313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).