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

C27H33N3O7 — CID 71159034

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

(12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71159034) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 71159034
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@H]2C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
• InChI: InChI=1S/C27H33N3O7/c1-27(37)14-7-6-8-16(31)18(14)24(34)19-15(27)11-13-17(22(19)32)23(33)20(25(35)21(13)29(2)3)26(36)28-12-30-9-4-5-10-30/h6-8,13,15,17,21,31,34-35,37H,4-5,9-12H2,1-3H3,(H,28,36)/t13?,15?,17-,21?,27?/m1/s1
• InChIKey: HEBULRPZDUTKSX-JJILEBGVSA-N
• XLogP: 1.20
• TPSA: 150.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide (CID 71159034) is (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@H]2C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.

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

The InChIKey is HEBULRPZDUTKSX-JJILEBGVSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-27(37)14-7-6-8-16(31)18(14)24(34)19-15(27)11-13-17(22(19)32)23(33)20(25(35)21(13)29(2)3)26(36)28-12-30-9-4-5-10-30/h6-8,13,15,17,21,31,34-35,37H,4-5,9-12H2,1-3H3,(H,28,36)/t13?,15?,17-,21?,27?/m1/s1.

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

(12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71159034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).