(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

C19H28FNO2 — CID 66709279

IUPAC(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2N
InChIInChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,9,11,13-16,22-23H,3-4,7-8,10,21H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyYDISVDYCCSGGQA-SGMZZEJWSA-N
MW321.44 g/mol
LogP3.25
Rot. Bonds

About (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (PubChem CID 66709279) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
PubChem CID66709279
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2N
InChIInChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,9,11,13-16,22-23H,3-4,7-8,10,21H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1
InChIKeyYDISVDYCCSGGQA-SGMZZEJWSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14S,16R,17R)-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66708454
(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91181037
(1R,2S,10S,11S,15S)-14-amino-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-3,5-diene-5,13-diol
CID 66708747
(8S,9S,10S,13S,14S)-9-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66709124
(5R,7S,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055732
(5R,7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708087
(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,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
(8S,9R,10S,13S,14S)-16-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 66708597
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (CID 66709279) is (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is C[C@]12CC[C@@]3(F)[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2N.
What is the InChIKey of (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is YDISVDYCCSGGQA-SGMZZEJWSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-17-7-8-19(20)13(14(17)10-15(23)16(17)21)4-3-11-9-12(22)5-6-18(11,19)2/h5-6,9,11,13-16,22-23H,3-4,7-8,10,21H2,1-2H3/t11-,13+,14+,15-,16+,17+,18+,19-/m1/s1.
What are the key properties of (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 321.44 g/mol, XLogP of 3.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 66709279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).