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

C21H26FNO3 — CID 67733777

IUPACN-[(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
SMILESCC(=O)NC1=C2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C(F)C1=O
InChIInChI=1S/C21H26FNO3/c1-11(24)23-18-15-5-4-12-13-6-7-17(25)20(13,2)9-8-14(12)21(15,3)10-16(22)19(18)26/h4-5,10,12-14,17,25H,6-9H2,1-3H3,(H,23,24)/t12-,13-,14-,17-,20-,21+/m0/s1
InChIKeyUJQLGNCOWYUFFN-NJMRJFFHSA-N
MW359.44 g/mol
LogP3.19
Rot. Bonds1

About 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

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 (PubChem CID 67733777) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67733777
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC NameN-[(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
SMILESCC(=O)NC1=C2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C(F)C1=O
InChIInChI=1S/C21H26FNO3/c1-11(24)23-18-15-5-4-12-13-6-7-17(25)20(13,2)9-8-14(12)21(15,3)10-16(22)19(18)26/h4-5,10,12-14,17,25H,6-9H2,1-3H3,(H,23,24)/t12-,13-,14-,17-,20-,21+/m0/s1
InChIKeyUJQLGNCOWYUFFN-NJMRJFFHSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11529982
(3E,8R,9S,10R,13S,14S,17S)-3-hydrazinylidene-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-4,17-diol
CID 11587714
(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
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
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
(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 91316974
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
2-[(8S,9S,10R,13S,14S)-17-formyl-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetic acid
CID 91239642
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1=C2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C(F)C1=O.
What is the InChIKey of 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?
The InChIKey is UJQLGNCOWYUFFN-NJMRJFFHSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-11(24)23-18-15-5-4-12-13-6-7-17(25)20(13,2)9-8-14(12)21(15,3)10-16(22)19(18)26/h4-5,10,12-14,17,25H,6-9H2,1-3H3,(H,23,24)/t12-,13-,14-,17-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.44 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67733777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).