(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C32H36N2O8 — CID 91524248

About (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91524248) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91524248
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: COc1cccc(CCc2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C32H36N2O8/c1-30-14-19-17(10-9-16-7-6-8-18(13-16)42-5)11-12-20(35)21(19)24(36)23(30)28(39)32(41)27(38)22(29(33)40)25(37)26(34(3)4)31(32,2)15-30/h6-8,11-13,22-23,26,35,41H,9-10,14-15H2,1-5H3,(H2,33,40)/t22?,23?,26-,30+,31+,32-/m1/s1
• InChIKey: QFDSJUDQPHEKPV-KVQXARTBSA-N
• XLogP: 1.44
• TPSA: 164.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91524248) is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is COc1cccc(CCc2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

What is the InChIKey of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is QFDSJUDQPHEKPV-KVQXARTBSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-30-14-19-17(10-9-16-7-6-8-18(13-16)42-5)11-12-20(35)21(19)24(36)23(30)28(39)32(41)27(38)22(29(33)40)25(37)26(34(3)4)31(32,2)15-30/h6-8,11-13,22-23,26,35,41H,9-10,14-15H2,1-5H3,(H2,33,40)/t22?,23?,26-,30+,31+,32-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91524248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).