[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate

C24H29FO5 — CID 3824685

IUPAC[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C24H29FO5/c1-4-21(29)30-13-19(27)18-8-7-16-17-6-5-14-11-15(26)9-10-23(14,3)24(17,25)20(28)12-22(16,18)2/h8-11,16-17,20,28H,4-7,12-13H2,1-3H3
InChIKeyVGZRXZORRFZAKE-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.42
Rot. Bonds4

About [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate

[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate (PubChem CID 3824685) has the molecular formula C24H29FO5 and a molecular weight of 416.49 g/mol. Its IUPAC name is [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
PubChem CID3824685
Molecular FormulaC24H29FO5
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIInChI=1S/C24H29FO5/c1-4-21(29)30-13-19(27)18-8-7-16-17-6-5-14-11-15(26)9-10-23(14,3)24(17,25)20(28)12-22(16,18)2/h8-11,16-17,20,28H,4-7,12-13H2,1-3H3
InChIKeyVGZRXZORRFZAKE-UHFFFAOYSA-N
XLogP3.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
methyl (8R,9S,10S,11R,13S,14S)-17-(2-acetyloxyacetyl)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-11-carboxylate
CID 162860698
(8S,9R,10S,11S,13S,14S)-17-(2-chloro-1-trimethylsilyloxyethenyl)-9-fluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 86736013
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfonyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70544973
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70519006
(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[2-[(9R,10S,11S,13S,16S,17R)-9-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] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
ethyl (2Z)-2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 170453078
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 71586939

Frequently Asked Questions

What is the IUPAC name of [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate?
The IUPAC name of [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate (CID 3824685) is [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.
What is the InChIKey of [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate?
The InChIKey is VGZRXZORRFZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO5/c1-4-21(29)30-13-19(27)18-8-7-16-17-6-5-14-11-15(26)9-10-23(14,3)24(17,25)20(28)12-22(16,18)2/h8-11,16-17,20,28H,4-7,12-13H2,1-3H3.
What are the key properties of [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate?
[2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate has a molecular weight of 416.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate is sourced from PubChem (CID 3824685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).