(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C23H26N6O8S — CID 59995062

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995062) has the molecular formula C23H26N6O8S and a molecular weight of 546.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995062
• Molecular Formula: C23H26N6O8S
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.15
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(NS(C)(=O)=O)c4C[C@@]3(N)C[C@@]12N
• InChI: InChI=1S/C23H26N6O8S/c1-29(2)17-16(32)13(20(25)35)18(33)22(8-24)19(34)14-15(31)12-9(6-21(14,26)7-23(17,22)27)10(4-5-11(12)30)28-38(3,36)37/h4-5,17,28,30-31,33H,6-7,26-27H2,1-3H3,(H2,25,35)/t17-,21-,22+,23-/m1/s1
• InChIKey: WVERPNWSRPAFQF-OCYFJXFZSA-N
• XLogP: -1.72
• TPSA: 263.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995062) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(NS(C)(=O)=O)c4C[C@@]3(N)C[C@@]12N.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is WVERPNWSRPAFQF-OCYFJXFZSA-N. The full InChI is InChI=1S/C23H26N6O8S/c1-29(2)17-16(32)13(20(25)35)18(33)22(8-24)19(34)14-15(31)12-9(6-21(14,26)7-23(17,22)27)10(4-5-11(12)30)28-38(3,36)37/h4-5,17,28,30-31,33H,6-7,26-27H2,1-3H3,(H2,25,35)/t17-,21-,22+,23-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 546.56 g/mol, XLogP of -1.72, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).