(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H32N2O7 — CID 54688831

About (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54688831) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54688831
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cc1ccc(CCc2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C30H32N2O7/c1-14-4-6-15(7-5-14)8-9-16-10-11-20(33)22-18(16)12-17-13-19-24(32(2)3)26(35)23(29(31)38)28(37)30(19,39)27(36)21(17)25(22)34/h4-7,10-11,17,19,24,33-34,37,39H,8-9,12-13H2,1-3H3,(H2,31,38)/t17?,19?,24-,30-/m0/s1
• InChIKey: ACWMGRITRQSPJY-LJXOACSBSA-N
• XLogP: 2.06
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54688831) is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1ccc(CCc2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is ACWMGRITRQSPJY-LJXOACSBSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-14-4-6-15(7-5-14)8-9-16-10-11-20(33)22-18(16)12-17-13-19-24(32(2)3)26(35)23(29(31)38)28(37)30(19,39)27(36)21(17)25(22)34/h4-7,10-11,17,19,24,33-34,37,39H,8-9,12-13H2,1-3H3,(H2,31,38)/t17?,19?,24-,30-/m0/s1.

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

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54688831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).