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

C34H42FN3O7 — CID 59809882

IUPAC[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5nn(-c6cncc(O)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H42FN3O7/c1-6-29(42)44-18-28(41)34(45-30(43)7-2)19(3)10-25-24-9-8-21-11-26-20(17-38(37-26)22-12-23(39)16-36-15-22)13-31(21,4)33(24,35)27(40)14-32(25,34)5/h11-12,15-17,19,24-25,27,39-40H,6-10,13-14,18H2,1-5H3/t19-,24-,25-,27-,31-,32-,33-,34-/m0/s1
InChIKeyVILIXKMIVLEQSD-CABZSQDASA-N
MW623.72 g/mol
LogP4.68
Rot. Bonds7

About [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 59809882) has the molecular formula C34H42FN3O7 and a molecular weight of 623.72 g/mol. Its IUPAC name is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID59809882
Molecular FormulaC34H42FN3O7
Molecular Weight623.72 g/mol
Exact Mass623.30
IUPAC Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5nn(-c6cncc(O)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H42FN3O7/c1-6-29(42)44-18-28(41)34(45-30(43)7-2)19(3)10-25-24-9-8-21-11-26-20(17-38(37-26)22-12-23(39)16-36-15-22)13-31(21,4)33(24,35)27(40)14-32(25,34)5/h11-12,15-17,19,24-25,27,39-40H,6-10,13-14,18H2,1-5H3/t19-,24-,25-,27-,31-,32-,33-,34-/m0/s1
InChIKeyVILIXKMIVLEQSD-CABZSQDASA-N
XLogP4.68
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (CID 59809882) is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=Cc5nn(-c6cncc(O)c6)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 VILIXKMIVLEQSD-CABZSQDASA-N. The full InChI is InChI=1S/C34H42FN3O7/c1-6-29(42)44-18-28(41)34(45-30(43)7-2)19(3)10-25-24-9-8-21-11-26-20(17-38(37-26)22-12-23(39)16-36-15-22)13-31(21,4)33(24,35)27(40)14-32(25,34)5/h11-12,15-17,19,24-25,27,39-40H,6-10,13-14,18H2,1-5H3/t19-,24-,25-,27-,31-,32-,33-,34-/m0/s1.
What are the key properties of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 623.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 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-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 59809882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).