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

C25H32N4O9S — CID 69200472

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

(4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69200472) has the molecular formula C25H32N4O9S and a molecular weight of 564.62 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 69200472
• Molecular Formula: C25H32N4O9S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.19
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C25H32N4O9S/c1-6-39(37,38)27-13-9-14(28(2)3)11-7-10-8-12-18(29(4)5)21(32)17(24(26)35)23(34)25(12,36)22(33)15(10)20(31)16(11)19(13)30/h9-10,12,18,27,30-31,34,36H,6-8H2,1-5H3,(H2,26,35)/t10?,12?,18-,25-/m0/s1
• InChIKey: MFVAXPMCQLVAAU-HSYBOCGBSA-N
• XLogP: -0.21
• TPSA: 210.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69200472) is (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCS(=O)(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

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

The InChIKey is MFVAXPMCQLVAAU-HSYBOCGBSA-N. The full InChI is InChI=1S/C25H32N4O9S/c1-6-39(37,38)27-13-9-14(28(2)3)11-7-10-8-12-18(29(4)5)21(32)17(24(26)35)23(34)25(12,36)22(33)15(10)20(31)16(11)19(13)30/h9-10,12,18,27,30-31,34,36H,6-8H2,1-5H3,(H2,26,35)/t10?,12?,18-,25-/m0/s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 564.62 g/mol, XLogP of -0.21, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-9-(ethylsulfonylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69200472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).