[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H27FO5 — CID 22808996

IUPAC[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2=C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H27FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h5-7,10,13,20,29H,8-9,11-12H2,1-4H3/t13-,20+,22-,23+,24+/m1/s1
InChIKeyPEPCPYTWYRLGJD-ZCIVWSKQSA-N
MW414.47 g/mol
LogP3.34
Rot. Bonds3

About [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 22808996) has the molecular formula C24H27FO5 and a molecular weight of 414.47 g/mol. Its IUPAC name is [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID22808996
Molecular FormulaC24H27FO5
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2=C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H27FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h5-7,10,13,20,29H,8-9,11-12H2,1-4H3/t13-,20+,22-,23+,24+/m1/s1
InChIKeyPEPCPYTWYRLGJD-ZCIVWSKQSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

2-[(10S,13S,16S)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 139025829
[2-[(8S,9R,10S,13S,14S,17R)-6-fluoro-9,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70552504
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
[2-[(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,14-trimethyl-3-oxo-6,7,8,11,12,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129233278
[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11825533
[2-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71312973
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 22808996) is [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2=C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is PEPCPYTWYRLGJD-ZCIVWSKQSA-N. The full InChI is InChI=1S/C24H27FO5/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-22(19,3)17(16)6-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h5-7,10,13,20,29H,8-9,11-12H2,1-4H3/t13-,20+,22-,23+,24+/m1/s1.
What are the key properties of [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 414.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,12,15,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22808996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).