4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate

C34H40F3N3O11 — CID 91043489

About 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate

4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate (PubChem CID 91043489) has the molecular formula C34H40F3N3O11 and a molecular weight of 723.70 g/mol. Its IUPAC name is 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate
• PubChem CID: 91043489
• Molecular Formula: C34H40F3N3O11
• Molecular Weight: 723.70 g/mol
• Exact Mass: 723.26
• IUPAC Name: 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate
• SMILES: COC(=O)CCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(ccc(CN4CCC(C(F)(F)F)CC4)c3O)[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12
• InChI: InChI=1S/C34H40F3N3O11/c1-14-17-6-5-15(13-40-11-9-16(10-12-40)34(35,36)37)26(43)21(17)27(44)22-20(14)29(51-19(42)8-7-18(41)50-4)24-25(39(2)3)28(45)23(32(38)48)31(47)33(24,49)30(22)46/h5-6,14,16,20,22-25,29,43,49H,7-13H2,1-4H3,(H2,38,48)/t14-,20+,22?,23?,24+,25-,29-,33-/m0/s1
• InChIKey: JQEGKPJTBFZSDK-NLWAICAJSA-N
• XLogP: 0.68
• TPSA: 210.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.70
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate (CID 91043489) is 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(ccc(CN4CCC(C(F)(F)F)CC4)c3O)[C@@H]2C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12.

What is the InChIKey of 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate?

The InChIKey is JQEGKPJTBFZSDK-NLWAICAJSA-N. The full InChI is InChI=1S/C34H40F3N3O11/c1-14-17-6-5-15(13-40-11-9-16(10-12-40)34(35,36)37)26(43)21(17)27(44)22-20(14)29(51-19(42)8-7-18(41)50-4)24-25(39(2)3)28(45)23(32(38)48)31(47)33(24,49)30(22)46/h5-6,14,16,20,22-25,29,43,49H,7-13H2,1-4H3,(H2,38,48)/t14-,20+,22?,23?,24+,25-,29-,33-/m0/s1.

What are the key properties of 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate?

4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate has a molecular weight of 723.70 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 91043489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).