(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H30N2O9 — CID 10166131

About (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10166131) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10166131
• Molecular Formula: C29H30N2O9
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1cccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4C(O)C2C3C)c1
• InChI: InChI=1S/C29H30N2O9/c1-11-14-8-9-15(12-6-5-7-13(10-12)40-4)22(32)17(14)23(33)18-16(11)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h5-11,16,18-21,24,32,34,39H,1-4H3,(H2,30,38)/t11?,16?,18?,19?,20?,21-,24?,29-/m0/s1
• InChIKey: FSIVGGOOIAJOAZ-DMTBDPCJSA-N
• XLogP: 0.07
• TPSA: 184.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10166131) is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1cccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4C(O)C2C3C)c1.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FSIVGGOOIAJOAZ-DMTBDPCJSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-11-14-8-9-15(12-6-5-7-13(10-12)40-4)22(32)17(14)23(33)18-16(11)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h5-11,16,18-21,24,32,34,39H,1-4H3,(H2,30,38)/t11?,16?,18?,19?,20?,21-,24?,29-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10166131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).