(4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C28H35N3O8 — CID 91410094

About (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91410094) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91410094
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(=O)NCN4CCCC4)C(=O)[C@H](N(C)C)C3CC1[C@@]2(C)O
• InChI: InChI=1S/C28H35N3O8/c1-27(37)14-8-7-9-17(39-4)18(14)22(32)19-15(27)12-16-21(30(2)3)23(33)20(25(35)28(16,38)24(19)34)26(36)29-13-31-10-5-6-11-31/h7-9,15-16,19-21,37-38H,5-6,10-13H2,1-4H3,(H,29,36)/t15?,16?,19?,20?,21-,27+,28-/m1/s1
• InChIKey: ZAJCJQJDYYLIAC-XOVLNPRASA-N
• XLogP: -0.48
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	3
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 (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91410094) is (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is COc1cccc2c1C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(=O)NCN4CCCC4)C(=O)[C@H](N(C)C)C3CC1[C@@]2(C)O.

What is the InChIKey of (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZAJCJQJDYYLIAC-XOVLNPRASA-N. The full InChI is InChI=1S/C28H35N3O8/c1-27(37)14-8-7-9-17(39-4)18(14)22(32)19-15(27)12-16-21(30(2)3)23(33)20(25(35)28(16,38)24(19)34)26(36)29-13-31-10-5-6-11-31/h7-9,15-16,19-21,37-38H,5-6,10-13H2,1-4H3,(H,29,36)/t15?,16?,19?,20?,21-,27+,28-/m1/s1.

What are the key properties of (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

(4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91410094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).