[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate

C30H41FN2O6 — CID 59809844

IUPAC[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-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=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H41FN2O6/c1-7-25(36)38-16-24(35)30(39-26(37)8-2)17(3)11-21-20-10-9-19-12-22-18(15-32-33(22)6)13-27(19,4)29(20,31)23(34)14-28(21,30)5/h12,15,17,20-21,23,34H,7-11,13-14,16H2,1-6H3/t17-,20-,21-,23-,27-,28-,29-,30-/m0/s1
InChIKeyPBFMKVVECZYMCX-IURFYJMPSA-N
MW544.66 g/mol
LogP4.13
Rot. Bonds6

About [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate

[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 59809844) has the molecular formula C30H41FN2O6 and a molecular weight of 544.66 g/mol. Its IUPAC name is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID59809844
Molecular FormulaC30H41FN2O6
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-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=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C30H41FN2O6/c1-7-25(36)38-16-24(35)30(39-26(37)8-2)17(3)11-21-20-10-9-19-12-22-18(15-32-33(22)6)13-27(19,4)29(20,31)23(34)14-28(21,30)5/h12,15,17,20-21,23,34H,7-11,13-14,16H2,1-6H3/t17-,20-,21-,23-,27-,28-,29-,30-/m0/s1
InChIKeyPBFMKVVECZYMCX-IURFYJMPSA-N
XLogP4.13
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[2-[(1R,2S,13S,14S,16S,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
CID 71045394
[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-7-[[3-(bromomethyl)cyclopentyl]methyl]-1-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate
CID 59810443
1-[(1R,2S,13S,14S,16R,17R,18R,20S)-1-fluoro-17,20-dihydroxy-2,7,16-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-18-yl]-2-hydroxyethanone
CID 58701652
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate (CID 59809844) is [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-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-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-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=Cc5c(cnn5C)C[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-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
The InChIKey is PBFMKVVECZYMCX-IURFYJMPSA-N. The full InChI is InChI=1S/C30H41FN2O6/c1-7-25(36)38-16-24(35)30(39-26(37)8-2)17(3)11-21-20-10-9-19-12-22-18(15-32-33(22)6)13-27(19,4)29(20,31)23(34)14-28(21,30)5/h12,15,17,20-21,23,34H,7-11,13-14,16H2,1-6H3/t17-,20-,21-,23-,27-,28-,29-,30-/m0/s1.
What are the key properties of [2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate?
[2-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-fluoro-20-hydroxy-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate has a molecular weight of 544.66 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-2,7,16,18-tetramethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 59809844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).