[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C38H42FN3O7S — CID 143784942

IUPAC[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
SMILESC[C@]12Cc3cnn(-c4cccc(C(=O)N5CCOCC5)c4)c3C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C38H42FN3O7S/c1-36-19-24-21-40-42(26-6-3-5-23(17-26)33(44)41-12-15-47-16-13-41)29(24)18-25(36)8-9-27-28-10-11-38(35(46)50-22-39,37(28,2)20-30(43)32(27)36)49-34(45)31-7-4-14-48-31/h3-7,14,17-18,21,27-28,30,32,43H,8-13,15-16,19-20,22H2,1-2H3/t27-,28?,30?,32?,36-,37-,38-/m0/s1
InChIKeyKPIHEUVOCBHVOG-LQYABWHMSA-N
MW703.83 g/mol
LogP5.87
Rot. Bonds6

About [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 143784942) has the molecular formula C38H42FN3O7S and a molecular weight of 703.83 g/mol. Its IUPAC name is [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
PubChem CID143784942
Molecular FormulaC38H42FN3O7S
Molecular Weight703.83 g/mol
Exact Mass703.27
IUPAC Name[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
SMILESC[C@]12Cc3cnn(-c4cccc(C(=O)N5CCOCC5)c4)c3C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C38H42FN3O7S/c1-36-19-24-21-40-42(26-6-3-5-23(17-26)33(44)41-12-15-47-16-13-41)29(24)18-25(36)8-9-27-28-10-11-38(35(46)50-22-39,37(28,2)20-30(43)32(27)36)49-34(45)31-7-4-14-48-31/h3-7,14,17-18,21,27-28,30,32,43H,8-13,15-16,19-20,22H2,1-2H3/t27-,28?,30?,32?,36-,37-,38-/m0/s1
InChIKeyKPIHEUVOCBHVOG-LQYABWHMSA-N
XLogP5.87
TPSA124.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,13S,14S,17R,18S,20S)-7-[4-fluoro-3-(hydroxymethyl)phenyl]-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 25256399
[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 74435803
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
CID 161274999
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
CID 25255783
[17-(benzylcarbamoyl)-7-[3-(cyclopropanecarbonylamino)phenyl]-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 123256207
[7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 91537164
[(1S,2R,13S,14S,17R,18S)-17-(cyanomethylsulfanylcarbonyl)-7-(2,4-difluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 143784901
cyanomethyl (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17-(furan-2-carbonyloxy)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylate
CID 25255984
[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1-methyltriazole-4-carboxylate
CID 89195980
CID 143784977
CID 143784977
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 59526560
[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate
CID 88584900

Frequently Asked Questions

What is the IUPAC name of [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The IUPAC name of [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 143784942) is [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.
What is the SMILES notation for [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The canonical SMILES for [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is C[C@]12Cc3cnn(-c4cccc(C(=O)N5CCOCC5)c4)c3C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF.
What is the InChIKey of [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
The InChIKey is KPIHEUVOCBHVOG-LQYABWHMSA-N. The full InChI is InChI=1S/C38H42FN3O7S/c1-36-19-24-21-40-42(26-6-3-5-23(17-26)33(44)41-12-15-47-16-13-41)29(24)18-25(36)8-9-27-28-10-11-38(35(46)50-22-39,37(28,2)20-30(43)32(27)36)49-34(45)31-7-4-14-48-31/h3-7,14,17-18,21,27-28,30,32,43H,8-13,15-16,19-20,22H2,1-2H3/t27-,28?,30?,32?,36-,37-,38-/m0/s1.
What are the key properties of [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?
[(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 703.83 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-2,18-dimethyl-7-[3-(morpholine-4-carbonyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 143784942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).