(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C30H34N2O8 — CID 91252001

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91252001) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91252001
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CCc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
• InChI: InChI=1S/C30H34N2O8/c1-32(2)24-19-13-16-12-18-15(7-4-14-5-9-17(40-3)10-6-14)8-11-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h5-6,8-11,16,19,21,23-24,26,33,35,39H,4,7,12-13H2,1-3H3,(H2,31,38)/t16-,19-,21?,23?,24-,26?,30-/m1/s1
• InChIKey: JXAJTJPAMHJSRP-WAKGAAEYSA-N
• XLogP: 0.45
• TPSA: 167.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91252001) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is COc1ccc(CCc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is JXAJTJPAMHJSRP-WAKGAAEYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-32(2)24-19-13-16-12-18-15(7-4-14-5-9-17(40-3)10-6-14)8-11-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h5-6,8-11,16,19,21,23-24,26,33,35,39H,4,7,12-13H2,1-3H3,(H2,31,38)/t16-,19-,21?,23?,24-,26?,30-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91252001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).