[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate

C39H45F3N4O11 — CID 54694568

About [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate

[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate (PubChem CID 54694568) has the molecular formula C39H45F3N4O11 and a molecular weight of 802.80 g/mol. Its IUPAC name is [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate
• PubChem CID: 54694568
• Molecular Formula: C39H45F3N4O11
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.30
• IUPAC Name: [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate
• SMILES: CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)c2ccc(C(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C39H45F3N4O11/c1-37(2,3)16-46(36(54)57-17-56-35(53)18-8-10-21(11-9-18)39(40,41)42)15-20-14-24(44(4)5)22-12-19-13-23-28(45(6)7)31(49)27(34(43)52)33(51)38(23,55)32(50)25(19)30(48)26(22)29(20)47/h8-11,14,19,23,25,28,47,51,55H,12-13,15-17H2,1-7H3,(H2,43,52)/t19?,23?,25?,28-,38-/m0/s1
• InChIKey: PHLWQJPEOOSLGL-UITBJPLQSA-N
• XLogP: 3.38
• TPSA: 217.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate?

The IUPAC name of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate (CID 54694568) is [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate.

What is the SMILES notation for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate?

The canonical SMILES for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate is CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)c2ccc(C(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate?

The InChIKey is PHLWQJPEOOSLGL-UITBJPLQSA-N. The full InChI is InChI=1S/C39H45F3N4O11/c1-37(2,3)16-46(36(54)57-17-56-35(53)18-8-10-21(11-9-18)39(40,41)42)15-20-14-24(44(4)5)22-12-19-13-23-28(45(6)7)31(49)27(34(43)52)33(51)38(23,55)32(50)25(19)30(48)26(22)29(20)47/h8-11,14,19,23,25,28,47,51,55H,12-13,15-17H2,1-7H3,(H2,43,52)/t19?,23?,25?,28-,38-/m0/s1.

What are the key properties of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate?

[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate has a molecular weight of 802.80 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54694568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).