[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

C37H44FN3O7 — CID 59857860

IUPAC[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESC#CCOc1cncc(-n2cc3c(n2)C=C2CC[C@H]4[C@@H]5C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)c1
InChIInChI=1S/C37H44FN3O7/c1-7-12-46-26-15-25(18-39-19-26)41-20-23-16-34(5)24(14-29(23)40-41)10-11-27-28-13-22(4)37(48-33(45)9-3,31(43)21-47-32(44)8-2)35(28,6)17-30(42)36(27,34)38/h1,14-15,18-20,22,27-28,30,42H,8-13,16-17,21H2,2-6H3/t22-,27-,28-,30-,34-,35-,36-,37-/m0/s1
InChIKeyRGEYHHMNYAUCNF-VTDGTPIISA-N
MW661.77 g/mol
LogP4.98
Rot. Bonds9

About [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 59857860) has the molecular formula C37H44FN3O7 and a molecular weight of 661.77 g/mol. Its IUPAC name is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID59857860
Molecular FormulaC37H44FN3O7
Molecular Weight661.77 g/mol
Exact Mass661.32
IUPAC Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESC#CCOc1cncc(-n2cc3c(n2)C=C2CC[C@H]4[C@@H]5C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)c1
InChIInChI=1S/C37H44FN3O7/c1-7-12-46-26-15-25(18-39-19-26)41-20-23-16-34(5)24(14-29(23)40-41)10-11-27-28-13-22(4)37(48-33(45)9-3,31(43)21-47-32(44)8-2)35(28,6)17-30(42)36(27,34)38/h1,14-15,18-20,22,27-28,30,42H,8-13,16-17,21H2,2-6H3/t22-,27-,28-,30-,34-,35-,36-,37-/m0/s1
InChIKeyRGEYHHMNYAUCNF-VTDGTPIISA-N
XLogP4.98
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.77
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (CID 59857860) is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is C#CCOc1cncc(-n2cc3c(n2)C=C2CC[C@H]4[C@@H]5C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]5(C)C[C@H](O)[C@]4(F)[C@@]2(C)C3)c1.
What is the InChIKey of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The InChIKey is RGEYHHMNYAUCNF-VTDGTPIISA-N. The full InChI is InChI=1S/C37H44FN3O7/c1-7-12-46-26-15-25(18-39-19-26)41-20-23-16-34(5)24(14-29(23)40-41)10-11-27-28-13-22(4)37(48-33(45)9-3,31(43)21-47-32(44)8-2)35(28,6)17-30(42)36(27,34)38/h1,14-15,18-20,22,27-28,30,42H,8-13,16-17,21H2,2-6H3/t22-,27-,28-,30-,34-,35-,36-,37-/m0/s1.
What are the key properties of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate has a molecular weight of 661.77 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-ynoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 59857860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).