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

C30H33N3O8 — CID 68633810

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

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 68633810) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 68633810
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1
• InChI: InChI=1S/C30H33N3O8/c1-32(2)19-12-16(13-7-6-8-15(9-13)41-5)24(34)21-17(19)10-14-11-18-23(33(3)4)26(36)22(29(31)39)28(38)30(18,40)27(37)20(14)25(21)35/h6-9,12,14,18,23,34-35,38,40H,10-11H2,1-5H3,(H2,31,39)/t14?,18?,23-,30-/m0/s1
• InChIKey: RTEWMHXVARXXLN-IBFAPFQKSA-N
• XLogP: 1.71
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 68633810) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1.

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

The InChIKey is RTEWMHXVARXXLN-IBFAPFQKSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-32(2)19-12-16(13-7-6-8-15(9-13)41-5)24(34)21-17(19)10-14-11-18-23(33(3)4)26(36)22(29(31)39)28(38)30(18,40)27(37)20(14)25(21)35/h6-9,12,14,18,23,34-35,38,40H,10-11H2,1-5H3,(H2,31,39)/t14?,18?,23-,30-/m0/s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 1.71, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 68633810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).