(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H34N2O7Si — CID 90882994

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90882994) has the molecular formula C26H34N2O7Si and a molecular weight of 514.65 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90882994
• Molecular Formula: C26H34N2O7Si
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CC[Si](C)(C)C)c4CC3CC12
• InChI: InChI=1S/C26H34N2O7Si/c1-28(2)20-15-11-13-10-14-12(8-9-36(3,4)5)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-7,13,15,17,19-20,29,35H,8-11H2,1-5H3,(H2,27,34)/t13?,15?,17?,19?,20-,26-/m0/s1
• InChIKey: MCWRBKQDZVUAQZ-AHJIEDKESA-N
• XLogP: 0.75
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90882994) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CC[Si](C)(C)C)c4CC3CC12.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MCWRBKQDZVUAQZ-AHJIEDKESA-N. The full InChI is InChI=1S/C26H34N2O7Si/c1-28(2)20-15-11-13-10-14-12(8-9-36(3,4)5)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-7,13,15,17,19-20,29,35H,8-11H2,1-5H3,(H2,27,34)/t13?,15?,17?,19?,20-,26-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90882994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).