[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate

C23H31FO5 — CID 57032615

IUPAC[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
SMILESC[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CO
InChIInChI=1S/C23H31FO5/c1-21-9-10-23(24)17(4-3-14-11-15(26)7-8-22(14,23)2)16(21)5-6-18(21)19(27)13-29-20(28)12-25/h11,16-18,25H,3-10,12-13H2,1-2H3/t16-,17-,18+,21-,22-,23+/m0/s1
InChIKeyMTTUUJIFZMIHPE-PJZXNLBJSA-N
MW406.49 g/mol
LogP3.33
Rot. Bonds4

About [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate

[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate (PubChem CID 57032615) has the molecular formula C23H31FO5 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
PubChem CID57032615
Molecular FormulaC23H31FO5
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
SMILESC[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CO
InChIInChI=1S/C23H31FO5/c1-21-9-10-23(24)17(4-3-14-11-15(26)7-8-22(14,23)2)16(21)5-6-18(21)19(27)13-29-20(28)12-25/h11,16-18,25H,3-10,12-13H2,1-2H3/t16-,17-,18+,21-,22-,23+/m0/s1
InChIKeyMTTUUJIFZMIHPE-PJZXNLBJSA-N
XLogP3.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate with MolForge

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Related Compounds

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CID 57076879
[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate
CID 56620300
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
[2-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 124921008
(2S,3S,4S,5R)-6-[2-[(8S,9R,10S,13S,14S,17S)-9-bromo-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70355827
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 16657483
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
CID 142124265
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate (CID 57032615) is [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate is C[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CO.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate?
The InChIKey is MTTUUJIFZMIHPE-PJZXNLBJSA-N. The full InChI is InChI=1S/C23H31FO5/c1-21-9-10-23(24)17(4-3-14-11-15(26)7-8-22(14,23)2)16(21)5-6-18(21)19(27)13-29-20(28)12-25/h11,16-18,25H,3-10,12-13H2,1-2H3/t16-,17-,18+,21-,22-,23+/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate?
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate has a molecular weight of 406.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate is sourced from PubChem (CID 57032615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).