(4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H31N3O9 — CID 123297906

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

(4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123297906) has the molecular formula C30H31N3O9 and a molecular weight of 577.59 g/mol. Its IUPAC name is (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123297906
• Molecular Formula: C30H31N3O9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O
• 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/h5-6,9-10,13,16,20,22-23,34,40H,7-8,11H2,1-4H3,(H2,31,39)/t13-,16+,20?,22?,23-,30-/m0/s1
• InChIKey: DOJMOAMYWNHTTM-FZHNBVFESA-N
• XLogP: 0.33
• TPSA: 176.77 Ų
• H-Bond Donors: 3
• 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	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123297906) is (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O.

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

The InChIKey is DOJMOAMYWNHTTM-FZHNBVFESA-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/h5-6,9-10,13,16,20,22-23,34,40H,7-8,11H2,1-4H3,(H2,31,39)/t13-,16+,20?,22?,23-,30-/m0/s1.

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

(4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123297906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).