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

C18H28FNO — CID 67024668

IUPAC(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@]3(F)[C@H]4CC[C@H](O)CC4=CC[C@H]3[C@@H]1CC[C@@H]2N
InChIInChI=1S/C18H28FNO/c1-17-8-9-18(19)13-5-3-12(21)10-11(13)2-4-15(18)14(17)6-7-16(17)20/h2,12-16,21H,3-10,20H2,1H3/t12-,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyKAIMOKUWIDGTES-GOMYCMKKSA-N
MW293.43 g/mol
LogP3.34
Rot. Bonds

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

(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67024668) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67024668
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@]3(F)[C@H]4CC[C@H](O)CC4=CC[C@H]3[C@@H]1CC[C@@H]2N
InChIInChI=1S/C18H28FNO/c1-17-8-9-18(19)13-5-3-12(21)10-11(13)2-4-15(18)14(17)6-7-16(17)20/h2,12-16,21H,3-10,20H2,1H3/t12-,13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyKAIMOKUWIDGTES-GOMYCMKKSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(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
(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
(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
17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332721
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
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol
CID 10869159
(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
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159336150
(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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67024668) is (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@]3(F)[C@H]4CC[C@H](O)CC4=CC[C@H]3[C@@H]1CC[C@@H]2N.
What is the InChIKey of (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KAIMOKUWIDGTES-GOMYCMKKSA-N. The full InChI is InChI=1S/C18H28FNO/c1-17-8-9-18(19)13-5-3-12(21)10-11(13)2-4-15(18)14(17)6-7-16(17)20/h2,12-16,21H,3-10,20H2,1H3/t12-,13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 293.43 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67024668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).