methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate

C24H33FO4 — CID 154957796

IUPACmethyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate
SMILESCOC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)C(F)=CC4(C)C3CCC12C
InChIInChI=1S/C24H33FO4/c1-23-10-9-17-22(16(23)8-7-14(23)5-4-6-21(28)29-3)20(27)12-15-11-19(26)18(25)13-24(15,17)2/h13-17,22H,4-12H2,1-3H3
InChIKeyFHGXGSIXGMBOEV-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.81
Rot. Bonds4

About methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate

methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate (PubChem CID 154957796) has the molecular formula C24H33FO4 and a molecular weight of 404.52 g/mol. Its IUPAC name is methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate
PubChem CID154957796
Molecular FormulaC24H33FO4
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Namemethyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate
SMILESCOC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)C(F)=CC4(C)C3CCC12C
InChIInChI=1S/C24H33FO4/c1-23-10-9-17-22(16(23)8-7-14(23)5-4-6-21(28)29-3)20(27)12-15-11-19(26)18(25)13-24(15,17)2/h13-17,22H,4-12H2,1-3H3
InChIKeyFHGXGSIXGMBOEV-UHFFFAOYSA-N
XLogP4.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163654054
ethane;methane;methyl 4-[(5R,8S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 145177732
methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 131999456
methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 129310458
(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 167013770
methyl 4-(2-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 153399304
ethane;methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 145410535
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 167490648
ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 145410726
ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145403388
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 144728583
10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate?
The IUPAC name of methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate (CID 154957796) is methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate.
What is the SMILES notation for methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate?
The canonical SMILES for methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate is COC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)C(F)=CC4(C)C3CCC12C.
What is the InChIKey of methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate?
The InChIKey is FHGXGSIXGMBOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO4/c1-23-10-9-17-22(16(23)8-7-14(23)5-4-6-21(28)29-3)20(27)12-15-11-19(26)18(25)13-24(15,17)2/h13-17,22H,4-12H2,1-3H3.
What are the key properties of methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate?
methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate has a molecular weight of 404.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate is sourced from PubChem (CID 154957796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).