(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C18H28FNO — CID 67024849

IUPAC(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@H]43)[C@@H]1C[C@@H](F)[C@@H]2N
InChIInChI=1S/C18H28FNO/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h2,11-17,21H,3-9,20H2,1H3/t11-,12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyOYRPOMGXHICCDT-BGNOBWFTSA-N
MW293.43 g/mol
LogP3.20
Rot. Bonds

About (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 67024849) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID67024849
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@H]43)[C@@H]1C[C@@H](F)[C@@H]2N
InChIInChI=1S/C18H28FNO/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h2,11-17,21H,3-9,20H2,1H3/t11-,12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyOYRPOMGXHICCDT-BGNOBWFTSA-N
XLogP3.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 90996433
(3R,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67024746
(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 118133546
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 135011879
(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332982
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
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CID 69400589
(8R,9R,10S,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67024671

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 67024849) is (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@H]43)[C@@H]1C[C@@H](F)[C@@H]2N.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OYRPOMGXHICCDT-BGNOBWFTSA-N. The full InChI is InChI=1S/C18H28FNO/c1-18-7-6-13-12-5-3-11(21)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h2,11-17,21H,3-9,20H2,1H3/t11-,12-,13+,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 293.43 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16R,17R)-17-amino-16-fluoro-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67024849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).