[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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

C32H37FN6O4S — CID 89196121

IUPAC[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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
SMILESCn1cc(C(=O)O[C@]2(C(=O)SCN)CCC3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)C4C(O)C[C@@]32C)nn1
InChIInChI=1S/C32H37FN6O4S/c1-30-13-18-15-35-39(21-7-5-20(33)6-8-21)25(18)12-19(30)4-9-22-23-10-11-32(29(42)44-17-34,31(23,2)14-26(40)27(22)30)43-28(41)24-16-38(3)37-36-24/h5-8,12,15-16,22-23,26-27,40H,4,9-11,13-14,17,34H2,1-3H3/t22-,23?,26?,27?,30-,31-,32-/m0/s1
InChIKeyRNWMZIFSDBWZBT-OHDVSAILSA-N
MW620.75 g/mol
LogP4.06
Rot. Bonds5

About [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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

[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 (PubChem CID 89196121) has the molecular formula C32H37FN6O4S and a molecular weight of 620.75 g/mol. Its IUPAC name is [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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.

Molecular Properties

Compound Name[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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
PubChem CID89196121
Molecular FormulaC32H37FN6O4S
Molecular Weight620.75 g/mol
Exact Mass620.26
IUPAC Name[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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
SMILESCn1cc(C(=O)O[C@]2(C(=O)SCN)CCC3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)C4C(O)C[C@@]32C)nn1
InChIInChI=1S/C32H37FN6O4S/c1-30-13-18-15-35-39(21-7-5-20(33)6-8-21)25(18)12-19(30)4-9-22-23-10-11-32(29(42)44-17-34,31(23,2)14-26(40)27(22)30)43-28(41)24-16-38(3)37-36-24/h5-8,12,15-16,22-23,26-27,40H,4,9-11,13-14,17,34H2,1-3H3/t22-,23?,26?,27?,30-,31-,32-/m0/s1
InChIKeyRNWMZIFSDBWZBT-OHDVSAILSA-N
XLogP4.06
TPSA138.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 with MolForge

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Related Compounds

[(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
[(1S,2R,13S,14S,17R,18S,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-methyltriazole-4-carboxylate
CID 25255584
[(2R,13S,17R,18S,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-methyltriazole-4-carboxylate
CID 89196019
[(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-carbamothioyloxy-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-triene-17-carbothioic S-acid
CID 89196040
[(1S,2R,13S,14S,17R,18S,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] cyclopropanecarboxylate
CID 25255283
[(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
[(1S,14S)-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] thiophene-2-carboxylate
CID 143785027
[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
(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163560665
(1S)-17-(cyclobutanecarbonyloxy)-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-triene-17-carbothioic S-acid
CID 163689281
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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?
The IUPAC name of [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 89196121) is [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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.
What is the SMILES notation for [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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?
The canonical SMILES for [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 is Cn1cc(C(=O)O[C@]2(C(=O)SCN)CCC3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)C4C(O)C[C@@]32C)nn1.
What is the InChIKey of [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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?
The InChIKey is RNWMZIFSDBWZBT-OHDVSAILSA-N. The full InChI is InChI=1S/C32H37FN6O4S/c1-30-13-18-15-35-39(21-7-5-20(33)6-8-21)25(18)12-19(30)4-9-22-23-10-11-32(29(42)44-17-34,31(23,2)14-26(40)27(22)30)43-28(41)24-16-38(3)37-36-24/h5-8,12,15-16,22-23,26-27,40H,4,9-11,13-14,17,34H2,1-3H3/t22-,23?,26?,27?,30-,31-,32-/m0/s1.
What are the key properties of [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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?
[(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 has a molecular weight of 620.75 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13S,17R,18S,20S)-17-(aminomethylsulfanylcarbonyl)-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 is sourced from PubChem (CID 89196121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).