[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H38F6N2O10S2 — CID 11170429

IUPAC[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@H](O)[C@H]2C[C@@]34SS[C@]5(C[C@H]6[C@@H]([C@@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)CC[C@@H]6O)N5C3=O)C(=O)N4[C@@H]21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H38F6N2O10S2/c1-53-35(37(39,40)41,19-9-5-3-6-10-19)31(51)55-25-15-13-23(47)21-17-33-30(50)46-28-22(18-34(46,58-57-33)29(49)45(33)27(21)25)24(48)14-16-26(28)56-32(52)36(54-2,38(42,43)44)20-11-7-4-8-12-20/h3-12,21-28,47-48H,13-18H2,1-2H3/t21-,22-,23+,24+,25+,26+,27+,28+,33-,34-,35-,36-/m1/s1
InChIKeyIONDNDBRCVZYIK-MNKDCDAYSA-N
MW860.85 g/mol
LogP4.56
Rot. Bonds8

About [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11170429) has the molecular formula C38H38F6N2O10S2 and a molecular weight of 860.85 g/mol. Its IUPAC name is [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11170429
Molecular FormulaC38H38F6N2O10S2
Molecular Weight860.85 g/mol
Exact Mass860.19
IUPAC Name[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@H](O)[C@H]2C[C@@]34SS[C@]5(C[C@H]6[C@@H]([C@@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)CC[C@@H]6O)N5C3=O)C(=O)N4[C@@H]21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H38F6N2O10S2/c1-53-35(37(39,40)41,19-9-5-3-6-10-19)31(51)55-25-15-13-23(47)21-17-33-30(50)46-28-22(18-34(46,58-57-33)29(49)45(33)27(21)25)24(48)14-16-26(28)56-32(52)36(54-2,38(42,43)44)20-11-7-4-8-12-20/h3-12,21-28,47-48H,13-18H2,1-2H3/t21-,22-,23+,24+,25+,26+,27+,28+,33-,34-,35-,36-/m1/s1
InChIKeyIONDNDBRCVZYIK-MNKDCDAYSA-N
XLogP4.56
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.85
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11170429) is [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (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)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CC[C@H](O)[C@H]2C[C@@]34SS[C@]5(C[C@H]6[C@@H]([C@@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)CC[C@@H]6O)N5C3=O)C(=O)N4[C@@H]21)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is IONDNDBRCVZYIK-MNKDCDAYSA-N. The full InChI is InChI=1S/C38H38F6N2O10S2/c1-53-35(37(39,40)41,19-9-5-3-6-10-19)31(51)55-25-15-13-23(47)21-17-33-30(50)46-28-22(18-34(46,58-57-33)29(49)45(33)27(21)25)24(48)14-16-26(28)56-32(52)36(54-2,38(42,43)44)20-11-7-4-8-12-20/h3-12,21-28,47-48H,13-18H2,1-2H3/t21-,22-,23+,24+,25+,26+,27+,28+,33-,34-,35-,36-/m1/s1.
What are the key properties of [(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 860.85 g/mol, XLogP of 4.56, 8 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)-8,18-dihydroxy-2,12-dioxo-15-[(2R)-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] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11170429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).