(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

C19H28FNO2 — CID 67055687

IUPAC(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C[C@H](F)[C@@H]2N
InChIInChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,8,11-17,22-23H,4,6-7,9,21H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyAVEPUJXVRAOUGG-XGRAFVIBSA-N
MW321.44 g/mol
LogP2.33
Rot. Bonds

About (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 67055687) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID67055687
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C[C@H](F)[C@@H]2N
InChIInChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,8,11-17,22-23H,4,6-7,9,21H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyAVEPUJXVRAOUGG-XGRAFVIBSA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 67024835
(8R,9R,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708095
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708912
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708214
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708143
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
(7S,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 10125620
[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 157085390
(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
(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol
CID 66708690

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (CID 67055687) is (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1C[C@H](F)[C@@H]2N.
What is the InChIKey of (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is AVEPUJXVRAOUGG-XGRAFVIBSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-18-5-3-11(22)7-10(18)8-15(23)16-12(18)4-6-19(2)13(16)9-14(20)17(19)21/h3,5,8,11-17,22-23H,4,6-7,9,21H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 321.44 g/mol, XLogP of 2.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 67055687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).