[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

C24H28F2O5 — CID 129233278

IUPAC[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
SMILESCC(=O)OCC(=O)C1=CC[C@@]2(C)[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C24H28F2O5/c1-13(27)31-12-18(29)15-6-8-22(3)19-10-17(25)16-9-14(28)5-7-21(16,2)24(19,26)20(30)11-23(15,22)4/h5-7,9,17,19-20,30H,8,10-12H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyDYDUFILNXCQYMV-PQURANIKSA-N
MW434.48 g/mol
LogP3.36
Rot. Bonds3

About [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

[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 (PubChem CID 129233278) has the molecular formula C24H28F2O5 and a molecular weight of 434.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129233278
Molecular FormulaC24H28F2O5
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name[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
SMILESCC(=O)OCC(=O)C1=CC[C@@]2(C)[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C24H28F2O5/c1-13(27)31-12-18(29)15-6-8-22(3)19-10-17(25)16-9-14(28)5-7-21(16,2)24(19,26)20(30)11-23(15,22)4/h5-7,9,17,19-20,30H,8,10-12H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1
InChIKeyDYDUFILNXCQYMV-PQURANIKSA-N
XLogP3.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[2-(12,19-difluoro-11-hydroxy-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] acetate
CID 123801733
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 13022947
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
[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-[(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
[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-17-(2-bromoacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797259
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[2-[(9R,10R,13S,17S)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 16757681
[2-[12,19-difluoro-11-hydroxy-6-[[4-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]methyl]-2,9,13-trimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 77445058
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 68911745
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)C1=CC[C@@]2(C)[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C.
What is the InChIKey of [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?
The InChIKey is DYDUFILNXCQYMV-PQURANIKSA-N. The full InChI is InChI=1S/C24H28F2O5/c1-13(27)31-12-18(29)15-6-8-22(3)19-10-17(25)16-9-14(28)5-7-21(16,2)24(19,26)20(30)11-23(15,22)4/h5-7,9,17,19-20,30H,8,10-12H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 434.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129233278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).