[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate

C24H30F2O5 — CID 57108960

IUPAC[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C24H30F2O5/c1-12(27)22(30)31-11-19(29)16-5-4-14-13-10-17(25)20-21(26)18(28)7-9-24(20,3)15(13)6-8-23(14,16)2/h6,12-14,16-17,27H,4-5,7-11H2,1-3H3/t12?,13-,14-,16+,17-,23-,24+/m0/s1
InChIKeyDLLKCZQIDCOJMR-TZULDUMMSA-N
MW436.50 g/mol
LogP3.79
Rot. Bonds4

About [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate

[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate (PubChem CID 57108960) has the molecular formula C24H30F2O5 and a molecular weight of 436.50 g/mol. Its IUPAC name is [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate
PubChem CID57108960
Molecular FormulaC24H30F2O5
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C24H30F2O5/c1-12(27)22(30)31-11-19(29)16-5-4-14-13-10-17(25)20-21(26)18(28)7-9-24(20,3)15(13)6-8-23(14,16)2/h6,12-14,16-17,27H,4-5,7-11H2,1-3H3/t12?,13-,14-,16+,17-,23-,24+/m0/s1
InChIKeyDLLKCZQIDCOJMR-TZULDUMMSA-N
XLogP3.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate with MolForge

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Related Compounds

[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 142863266
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 57289517
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 118349718
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
CID 56605655
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
[2-oxo-2-[(6S,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 3-hydroxypentanoate
CID 154478344

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate?
The IUPAC name of [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate (CID 57108960) is [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate.
What is the SMILES notation for [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate?
The canonical SMILES for [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate is CC(O)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate?
The InChIKey is DLLKCZQIDCOJMR-TZULDUMMSA-N. The full InChI is InChI=1S/C24H30F2O5/c1-12(27)22(30)31-11-19(29)16-5-4-14-13-10-17(25)20-21(26)18(28)7-9-24(20,3)15(13)6-8-23(14,16)2/h6,12-14,16-17,27H,4-5,7-11H2,1-3H3/t12?,13-,14-,16+,17-,23-,24+/m0/s1.
What are the key properties of [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate?
[2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate has a molecular weight of 436.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,10R,13S,14S,17S)-4,6-difluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxypropanoate is sourced from PubChem (CID 57108960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).