(4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31N3O9 — CID 137475894

About (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475894) has the molecular formula C30H31N3O9 and a molecular weight of 577.59 g/mol. Its IUPAC name is (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475894
• Molecular Formula: C30H31N3O9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc3c(c2)OCO3)c(O)c2c1C[C@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H31N3O9/c1-32(2)17-10-14(12-5-6-18-19(9-12)42-11-41-18)24(34)21-15(17)7-13-8-16-23(33(3)4)26(36)22(29(31)39)28(38)30(16,40)27(37)20(13)25(21)35/h5-6,9-10,13,16,23,34-35,38,40H,7-8,11H2,1-4H3,(H2,31,39)/t13-,16+,23+,30+/m0/s1
• InChIKey: LAPTXZRZHRHYTL-IQYSTEBPSA-N
• XLogP: 1.43
• TPSA: 183.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475894) is (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc3c(c2)OCO3)c(O)c2c1C[C@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LAPTXZRZHRHYTL-IQYSTEBPSA-N. The full InChI is InChI=1S/C30H31N3O9/c1-32(2)17-10-14(12-5-6-18-19(9-12)42-11-41-18)24(34)21-15(17)7-13-8-16-23(33(3)4)26(36)22(29(31)39)28(38)30(16,40)27(37)20(13)25(21)35/h5-6,9-10,13,16,23,34-35,38,40H,7-8,11H2,1-4H3,(H2,31,39)/t13-,16+,23+,30+/m0/s1.

What are the key properties of (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).