[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H44F6N2O10S2 — CID 46873268

About [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46873268) has the molecular formula C40H44F6N2O10S2 and a molecular weight of 890.92 g/mol. Its IUPAC name is [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 46873268
• Molecular Formula: C40H44F6N2O10S2
• Molecular Weight: 890.92 g/mol
• Exact Mass: 890.23
• IUPAC Name: [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H]1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]1(SC)C(=O)N3[C@H]4[C@H](C[C@@]3(SC)C(=O)N21)[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC[C@@H]4O)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C40H44F6N2O10S2/c1-55-37(39(41,42)43,21-11-7-5-8-12-21)33(53)57-27-17-15-25(49)29-23(27)19-35(59-3)31(51)48-30-24(20-36(48,60-4)32(52)47(29)35)28(18-16-26(30)50)58-34(54)38(56-2,40(44,45)46)22-13-9-6-10-14-22/h5-14,23-30,49-50H,15-20H2,1-4H3/t23-,24-,25+,26+,27+,28+,29+,30+,35-,36-,37-,38-/m1/s1
• InChIKey: MYPRKROWSZJUOY-NBVABDEVSA-N
• XLogP: 4.89
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46873268) is [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]1(SC)C(=O)N3[C@H]4[C@H](C[C@@]3(SC)C(=O)N21)[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC[C@@H]4O)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is MYPRKROWSZJUOY-NBVABDEVSA-N. The full InChI is InChI=1S/C40H44F6N2O10S2/c1-55-37(39(41,42)43,21-11-7-5-8-12-21)33(53)57-27-17-15-25(49)29-23(27)19-35(59-3)31(51)48-30-24(20-36(48,60-4)32(52)47(29)35)28(18-16-26(30)50)58-34(54)38(56-2,40(44,45)46)22-13-9-6-10-14-22/h5-14,23-30,49-50H,15-20H2,1-4H3/t23-,24-,25+,26+,27+,28+,29+,30+,35-,36-,37-,38-/m1/s1.

What are the key properties of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 890.92 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46873268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).