[(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

C32H40FN3O6S — CID 89196098

IUPAC[(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
SMILESCOCC(=O)O[C@]1(C(=O)SCN)CCC2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(CO)c5)C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C32H40FN3O6S/c1-30-12-19-14-35-36(21-5-7-24(33)18(10-21)15-37)25(19)11-20(30)4-6-22-23-8-9-32(29(40)43-17-34,42-27(39)16-41-3)31(23,2)13-26(38)28(22)30/h5,7,10-11,14,22-23,26,28,37-38H,4,6,8-9,12-13,15-17,34H2,1-3H3/t22-,23?,26?,28?,30-,31-,32-/m0/s1
InChIKeySVVDZBIOSCWOBJ-NXFAUIBCSA-N
MW613.75 g/mol
LogP3.76
Rot. Bonds7

About [(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

[(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 (PubChem CID 89196098) has the molecular formula C32H40FN3O6S and a molecular weight of 613.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89196098
Molecular FormulaC32H40FN3O6S
Molecular Weight613.75 g/mol
Exact Mass613.26
IUPAC Name[(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
SMILESCOCC(=O)O[C@]1(C(=O)SCN)CCC2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(CO)c5)C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C32H40FN3O6S/c1-30-12-19-14-35-36(21-5-7-24(33)18(10-21)15-37)25(19)11-20(30)4-6-22-23-8-9-32(29(40)43-17-34,42-27(39)16-41-3)31(23,2)13-26(38)28(22)30/h5,7,10-11,14,22-23,26,28,37-38H,4,6,8-9,12-13,15-17,34H2,1-3H3/t22-,23?,26?,28?,30-,31-,32-/m0/s1
InChIKeySVVDZBIOSCWOBJ-NXFAUIBCSA-N
XLogP3.76
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCC(=O)O[C@]1(C(=O)SCN)CCC2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(CO)c5)C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is SVVDZBIOSCWOBJ-NXFAUIBCSA-N. The full InChI is InChI=1S/C32H40FN3O6S/c1-30-12-19-14-35-36(21-5-7-24(33)18(10-21)15-37)25(19)11-20(30)4-6-22-23-8-9-32(29(40)43-17-34,42-27(39)16-41-3)31(23,2)13-26(38)28(22)30/h5,7,10-11,14,22-23,26,28,37-38H,4,6,8-9,12-13,15-17,34H2,1-3H3/t22-,23?,26?,28?,30-,31-,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 613.75 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89196098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).