[(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

C27H35F3O5 — CID 88761219

IUPAC[(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
SMILESCCCCC(=O)O[C@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H35F3O5/c1-5-6-7-22(34)35-27(21(33)14-28)15(2)12-18-16-8-9-17-23(29)19(31)10-11-24(17,3)26(16,30)20(32)13-25(18,27)4/h10-11,15-16,18,20,32H,5-9,12-14H2,1-4H3/t15-,16-,18-,20-,24-,25-,26-,27-/m0/s1
InChIKeyJAHUYLGMZDIANI-JTHBNRIISA-N
MW496.57 g/mol
LogP4.91
Rot. Bonds6

About [(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

[(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 (PubChem CID 88761219) has the molecular formula C27H35F3O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88761219
Molecular FormulaC27H35F3O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name[(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
SMILESCCCCC(=O)O[C@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H35F3O5/c1-5-6-7-22(34)35-27(21(33)14-28)15(2)12-18-16-8-9-17-23(29)19(31)10-11-24(17,3)26(16,30)20(32)13-25(18,27)4/h10-11,15-16,18,20,32H,5-9,12-14H2,1-4H3/t15-,16-,18-,20-,24-,25-,26-,27-/m0/s1
InChIKeyJAHUYLGMZDIANI-JTHBNRIISA-N
XLogP4.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,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
[(8S,9R,10S,13S,14S,17R)-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] acetate
CID 88761202
[(8S,9R,10S,11S,13S,14S,16R,17R)-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] acetate
CID 88761195
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-4,6,9-trifluoro-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 70560905
[(11S,16S)-9-fluoro-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 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-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 76973521
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 88760152
[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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC(=O)O[C@]1(C(=O)CF)[C@@H](C)C[C@H]2[C@@H]3CCC4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is JAHUYLGMZDIANI-JTHBNRIISA-N. The full InChI is InChI=1S/C27H35F3O5/c1-5-6-7-22(34)35-27(21(33)14-28)15(2)12-18-16-8-9-17-23(29)19(31)10-11-24(17,3)26(16,30)20(32)13-25(18,27)4/h10-11,15-16,18,20,32H,5-9,12-14H2,1-4H3/t15-,16-,18-,20-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 496.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88761219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).