[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H38F6N2O12S2 — CID 11216800

IUPAC[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](OC(=O)[C@@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H38F6N2O12S2/c1-55-25-15-23(49)21-17-35-32(52)48-28-22(24(50)16-26(56-2)30(28)60-34(54)38(58-4,40(44,45)46)20-13-9-6-10-14-20)18-36(48,62-61-35)31(51)47(35)27(21)29(25)59-33(53)37(57-3,39(41,42)43)19-11-7-5-8-12-19/h5-14,21-22,25-30H,15-18H2,1-4H3/t21-,22-,25+,26+,27-,28-,29+,30+,35-,36-,37+,38+/m1/s1
InChIKeyNJEGMUQEOFVSDQ-OKRKHXKLSA-N
MW916.87 g/mol
LogP4.23
Rot. Bonds10

About [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11216800) has the molecular formula C40H38F6N2O12S2 and a molecular weight of 916.87 g/mol. Its IUPAC name is [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11216800
Molecular FormulaC40H38F6N2O12S2
Molecular Weight916.87 g/mol
Exact Mass916.18
IUPAC Name[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](OC(=O)[C@@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H38F6N2O12S2/c1-55-25-15-23(49)21-17-35-32(52)48-28-22(24(50)16-26(56-2)30(28)60-34(54)38(58-4,40(44,45)46)20-13-9-6-10-14-20)18-36(48,62-61-35)31(51)47(35)27(21)29(25)59-33(53)37(57-3,39(41,42)43)19-11-7-5-8-12-19/h5-14,21-22,25-30H,15-18H2,1-4H3/t21-,22-,25+,26+,27-,28-,29+,30+,35-,36-,37+,38+/m1/s1
InChIKeyNJEGMUQEOFVSDQ-OKRKHXKLSA-N
XLogP4.23
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.87
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11216800) is [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@H](OC)[C@H](OC(=O)[C@@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NJEGMUQEOFVSDQ-OKRKHXKLSA-N. The full InChI is InChI=1S/C40H38F6N2O12S2/c1-55-25-15-23(49)21-17-35-32(52)48-28-22(24(50)16-26(56-2)30(28)60-34(54)38(58-4,40(44,45)46)20-13-9-6-10-14-20)18-36(48,62-61-35)31(51)47(35)27(21)29(25)59-33(53)37(57-3,39(41,42)43)19-11-7-5-8-12-19/h5-14,21-22,25-30H,15-18H2,1-4H3/t21-,22-,25+,26+,27-,28-,29+,30+,35-,36-,37+,38+/m1/s1.
What are the key properties of [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 916.87 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-6,16-dimethoxy-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11216800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).