[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate

C29H38ClFO7 — CID 70563774

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate
SMILESCCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C29H38ClFO7/c1-6-8-24(36)37-15-22(34)29(38-23(35)7-2)16(3)13-19-17-9-10-18-25(31)20(32)11-12-26(18,4)28(17,30)21(33)14-27(19,29)5/h11-12,16-17,19,21,33H,6-10,13-15H2,1-5H3/t16-,17+,19+,21+,26+,27+,28+,29-/m1/s1
InChIKeyFGODEPJLTUWBOZ-ONGAJWERSA-N
MW553.07 g/mol
LogP4.77
Rot. Bonds7

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate (PubChem CID 70563774) has the molecular formula C29H38ClFO7 and a molecular weight of 553.07 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate
PubChem CID70563774
Molecular FormulaC29H38ClFO7
Molecular Weight553.07 g/mol
Exact Mass552.23
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate
SMILESCCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C29H38ClFO7/c1-6-8-24(36)37-15-22(34)29(38-23(35)7-2)16(3)13-19-17-9-10-18-25(31)20(32)11-12-26(18,4)28(17,30)21(33)14-27(19,29)5/h11-12,16-17,19,21,33H,6-10,13-15H2,1-5H3/t16-,17+,19+,21+,26+,27+,28+,29-/m1/s1
InChIKeyFGODEPJLTUWBOZ-ONGAJWERSA-N
XLogP4.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.07
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-4-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759508
[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 21700
[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-oxo-2-[(8S,9R,10S,13S,14S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] butanoate
CID 70561291
[(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-4,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88759435
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-4-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70562558
[2-[(8S,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;propanoic acid;hydrate
CID 66592976
[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate
CID 57170932
[(8S,9R,10S,11S,13S,14S,16S,17S)-4,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70563125
[(8S,9R,10S,11S,13S,14S,16S,17R)-4,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 88761219

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate?
The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate (CID 70563774) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate.
What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate?
The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate is CCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate?
The InChIKey is FGODEPJLTUWBOZ-ONGAJWERSA-N. The full InChI is InChI=1S/C29H38ClFO7/c1-6-8-24(36)37-15-22(34)29(38-23(35)7-2)16(3)13-19-17-9-10-18-25(31)20(32)11-12-26(18,4)28(17,30)21(33)14-27(19,29)5/h11-12,16-17,19,21,33H,6-10,13-15H2,1-5H3/t16-,17+,19+,21+,26+,27+,28+,29-/m1/s1.
What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate?
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate has a molecular weight of 553.07 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-4-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] butanoate is sourced from PubChem (CID 70563774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).