(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H26N2O8 — CID 54708232

About (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54708232) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54708232
• Molecular Formula: C23H26N2O8
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.17
• IUPAC Name: (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cc1ccc(O)c2c1[C@H](C)C1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O
• InChI: InChI=1S/C23H26N2O8/c1-7-5-6-9(26)12-10(7)8(2)11-13(17(12)27)20(30)23(33)15(18(11)28)16(25(3)4)19(29)14(21(23)31)22(24)32/h5-6,8,11,15-16,18,26-28,31,33H,1-4H3,(H2,24,32)/t8-,11?,15?,16-,18?,23-/m0/s1
• InChIKey: DIIXGASXCBWTRN-IPZGOOEXSA-N
• XLogP: -0.20
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54708232) is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1ccc(O)c2c1[C@H](C)C1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O.

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

The InChIKey is DIIXGASXCBWTRN-IPZGOOEXSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-7-5-6-9(26)12-10(7)8(2)11-13(17(12)27)20(30)23(33)15(18(11)28)16(25(3)4)19(29)14(21(23)31)22(24)32/h5-6,8,11,15-16,18,26-28,31,33H,1-4H3,(H2,24,32)/t8-,11?,15?,16-,18?,23-/m0/s1.

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

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 458.47 g/mol, XLogP of -0.20, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54708232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).