(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol

C21H31FO4 — CID 70611161

IUPAC(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol
SMILESC[C@]12C=CCC=C1CC[C@H]1[C@@H]3CC(O)[C@](O)(CCO)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C21H31FO4/c1-18-8-4-3-5-13(18)6-7-14-15-11-16(24)20(26,9-10-23)19(15,2)12-17(25)21(14,18)22/h4-5,8,14-17,23-26H,3,6-7,9-12H2,1-2H3/t14-,15-,16?,17?,18-,19-,20+,21-/m0/s1
InChIKeyCDZHMCAGVBPJHC-PXXITWEHSA-N
MW366.47 g/mol
LogP2.26
Rot. Bonds2

About (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol

(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol (PubChem CID 70611161) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol
PubChem CID70611161
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol
SMILESC[C@]12C=CCC=C1CC[C@H]1[C@@H]3CC(O)[C@](O)(CCO)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C21H31FO4/c1-18-8-4-3-5-13(18)6-7-14-15-11-16(24)20(26,9-10-23)19(15,2)12-17(25)21(14,18)22/h4-5,8,14-17,23-26H,3,6-7,9-12H2,1-2H3/t14-,15-,16?,17?,18-,19-,20+,21-/m0/s1
InChIKeyCDZHMCAGVBPJHC-PXXITWEHSA-N
XLogP2.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol with MolForge

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Related Compounds

2-[(1S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde
CID 143581482
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol
CID 141384200
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172
9-fluoro-17-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,17-diol
CID 123490902
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
[9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 91234888

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol (CID 70611161) is (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol is C[C@]12C=CCC=C1CC[C@H]1[C@@H]3CC(O)[C@](O)(CCO)[C@@]3(C)CC(O)[C@@]12F.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol?
The InChIKey is CDZHMCAGVBPJHC-PXXITWEHSA-N. The full InChI is InChI=1S/C21H31FO4/c1-18-8-4-3-5-13(18)6-7-14-15-11-16(24)20(26,9-10-23)19(15,2)12-17(25)21(14,18)22/h4-5,8,14-17,23-26H,3,6-7,9-12H2,1-2H3/t14-,15-,16?,17?,18-,19-,20+,21-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol?
(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol has a molecular weight of 366.47 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol is sourced from PubChem (CID 70611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).