[(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

C34H36F2N2O6S — CID 25256399

IUPAC[(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
SMILESC[C@]12Cc3cnn(-c4ccc(F)c(CO)c4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C34H36F2N2O6S/c1-32-14-20-16-37-38(22-6-8-25(36)19(12-22)17-39)26(20)13-21(32)5-7-23-24-9-10-34(31(42)45-18-35,33(24,2)15-27(40)29(23)32)44-30(41)28-4-3-11-43-28/h3-4,6,8,11-13,16,23-24,27,29,39-40H,5,7,9-10,14-15,17-18H2,1-2H3/t23-,24-,27-,29+,32-,33-,34-/m0/s1
InChIKeyYHBHTNTYLLYLRV-IGYJPLAFSA-N
MW638.73 g/mol
LogP6.03
Rot. Bonds6

About [(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

[(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 (PubChem CID 25256399) has the molecular formula C34H36F2N2O6S and a molecular weight of 638.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25256399
Molecular FormulaC34H36F2N2O6S
Molecular Weight638.73 g/mol
Exact Mass638.23
IUPAC Name[(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
SMILESC[C@]12Cc3cnn(-c4ccc(F)c(CO)c4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C34H36F2N2O6S/c1-32-14-20-16-37-38(22-6-8-25(36)19(12-22)17-39)26(20)13-21(32)5-7-23-24-9-10-34(31(42)45-18-35,33(24,2)15-27(40)29(23)32)44-30(41)28-4-3-11-43-28/h3-4,6,8,11-13,16,23-24,27,29,39-40H,5,7,9-10,14-15,17-18H2,1-2H3/t23-,24-,27-,29+,32-,33-,34-/m0/s1
InChIKeyYHBHTNTYLLYLRV-IGYJPLAFSA-N
XLogP6.03
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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
[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-7-[4-fluoro-3-(hydroxymethyl)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] 2-methoxyacetate
CID 89196098
[(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
[(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
[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
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
[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
[(2R,17R,18S,20S)-20-hydroxy-2,18-dimethyl-17-pentanoyl-7-[3-(3-phenylpropanoyl)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 162116915
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12Cc3cnn(-c4ccc(F)c(CO)c4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)SCF.
What is the InChIKey of [(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?
The InChIKey is YHBHTNTYLLYLRV-IGYJPLAFSA-N. The full InChI is InChI=1S/C34H36F2N2O6S/c1-32-14-20-16-37-38(22-6-8-25(36)19(12-22)17-39)26(20)13-21(32)5-7-23-24-9-10-34(31(42)45-18-35,33(24,2)15-27(40)29(23)32)44-30(41)28-4-3-11-43-28/h3-4,6,8,11-13,16,23-24,27,29,39-40H,5,7,9-10,14-15,17-18H2,1-2H3/t23-,24-,27-,29+,32-,33-,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.73 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25256399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).