2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C39H41Cl3N2O13 — CID 101187372

About 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 101187372) has the molecular formula C39H41Cl3N2O13 and a molecular weight of 852.12 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 101187372
• Molecular Formula: C39H41Cl3N2O13
• Molecular Weight: 852.12 g/mol
• Exact Mass: 850.17
• IUPAC Name: 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: COc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C2)C(=O)N([C@@H](COC(C)=O)c2cc(OC(C)=O)c(C)c3c2OCO3)[C@]1(CO)OC
• InChI: InChI=1S/C39H41Cl3N2O13/c1-20-12-25-13-27-36(48)44(28(16-52-22(3)46)26-14-29(57-23(4)47)21(2)32-33(26)56-19-55-32)38(17-45,51-6)35(43(27)37(49)54-18-39(40,41)42)30(25)34(31(20)50-5)53-15-24-10-8-7-9-11-24/h7-12,14,27-28,35,45H,13,15-19H2,1-6H3/t27-,28+,35+,38-/m1/s1
• InChIKey: BHSIBLAAFVVQRH-QLTUOHGHSA-N
• XLogP: 5.80
• TPSA: 168.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.12
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 101187372) is 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C2)C(=O)N([C@@H](COC(C)=O)c2cc(OC(C)=O)c(C)c3c2OCO3)[C@]1(CO)OC.

What is the InChIKey of 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is BHSIBLAAFVVQRH-QLTUOHGHSA-N. The full InChI is InChI=1S/C39H41Cl3N2O13/c1-20-12-25-13-27-36(48)44(28(16-52-22(3)46)26-14-29(57-23(4)47)21(2)32-33(26)56-19-55-32)38(17-45,51-6)35(43(27)37(49)54-18-39(40,41)42)30(25)34(31(20)50-5)53-15-24-10-8-7-9-11-24/h7-12,14,27-28,35,45H,13,15-19H2,1-6H3/t27-,28+,35+,38-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 852.12 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 101187372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).