2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

C27H31Cl3N4O9 — CID 54678712

About 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 54678712) has the molecular formula C27H31Cl3N4O9 and a molecular weight of 661.92 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 54678712
• Molecular Formula: C27H31Cl3N4O9
• Molecular Weight: 661.92 g/mol
• Exact Mass: 660.12
• IUPAC Name: 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: CN(C)c1cc(CNC(=O)OCC(Cl)(Cl)Cl)c(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H31Cl3N4O9/c1-33(2)14-7-11(8-32-25(41)43-9-26(28,29)30)19(35)16-12(14)5-10-6-13-18(34(3)4)21(37)17(24(31)40)23(39)27(13,42)22(38)15(10)20(16)36/h7,10,13,18,35-36,39,42H,5-6,8-9H2,1-4H3,(H2,31,40)(H,32,41)/t10?,13?,18-,27+/m1/s1
• InChIKey: HSPRMBQQNSKPPP-UAAQFVHBSA-N
• XLogP: 1.63
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.92
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (CID 54678712) is 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is CN(C)c1cc(CNC(=O)OCC(Cl)(Cl)Cl)c(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The InChIKey is HSPRMBQQNSKPPP-UAAQFVHBSA-N. The full InChI is InChI=1S/C27H31Cl3N4O9/c1-33(2)14-7-11(8-32-25(41)43-9-26(28,29)30)19(35)16-12(14)5-10-6-13-18(34(3)4)21(37)17(24(31)40)23(39)27(13,42)22(38)15(10)20(16)36/h7,10,13,18,35-36,39,42H,5-6,8-9H2,1-4H3,(H2,31,40)(H,32,41)/t10?,13?,18-,27+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 661.92 g/mol, XLogP of 1.63, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 54678712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).