N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide

C21H24FNO4 — CID 22859495

IUPACN-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
SMILESCC(=O)NC1=C2C3O[C@H]3[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C=C(F)C1=O
InChIInChI=1S/C21H24FNO4/c1-9(24)23-16-15-19-18(27-19)14-10-4-5-13(25)20(10,2)7-6-11(14)21(15,3)8-12(22)17(16)26/h8,10-11,14,18-19H,4-7H2,1-3H3,(H,23,24)/t10-,11-,14-,18-,19?,20-,21+/m0/s1
InChIKeyCFKVMHIQTGAQTF-UUJSZOAPSA-N
MW373.42 g/mol
LogP2.61
Rot. Bonds1

About N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide

N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide (PubChem CID 22859495) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
PubChem CID22859495
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC NameN-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
SMILESCC(=O)NC1=C2C3O[C@H]3[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C=C(F)C1=O
InChIInChI=1S/C21H24FNO4/c1-9(24)23-16-15-19-18(27-19)14-10-4-5-13(25)20(10,2)7-6-11(14)21(15,3)8-12(22)17(16)26/h8,10-11,14,18-19H,4-7H2,1-3H3,(H,23,24)/t10-,11-,14-,18-,19?,20-,21+/m0/s1
InChIKeyCFKVMHIQTGAQTF-UUJSZOAPSA-N
XLogP2.61
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide with MolForge

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Related Compounds

(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
CID 166941822
(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67733788
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione;hydrochloride
CID 86749359
N-[(8R,9S,10S,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetamide
CID 67733777
(8R,9S,10S,13S,14S)-2,6-difluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57185953
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
CID 88861531

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide?
The IUPAC name of N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide (CID 22859495) is N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide?
The canonical SMILES for N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide is CC(=O)NC1=C2C3O[C@H]3[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C=C(F)C1=O.
What is the InChIKey of N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide?
The InChIKey is CFKVMHIQTGAQTF-UUJSZOAPSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-9(24)23-16-15-19-18(27-19)14-10-4-5-13(25)20(10,2)7-6-11(14)21(15,3)8-12(22)17(16)26/h8,10-11,14,18-19H,4-7H2,1-3H3,(H,23,24)/t10-,11-,14-,18-,19?,20-,21+/m0/s1.
What are the key properties of N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide?
N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide has a molecular weight of 373.42 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide is sourced from PubChem (CID 22859495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).