1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

C22H31FO5 — CID 95162462

IUPAC1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,14-17,24-26,28H,4-5,8,10-11H2,1-3H3/t12-,14+,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyAHCZVAORYHARLA-WYXIDOCBSA-N
MW394.48 g/mol
LogP1.69
Rot. Bonds2

About 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 95162462) has the molecular formula C22H31FO5 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
PubChem CID95162462
Molecular FormulaC22H31FO5
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,14-17,24-26,28H,4-5,8,10-11H2,1-3H3/t12-,14+,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKeyAHCZVAORYHARLA-WYXIDOCBSA-N
XLogP1.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;formic acid
CID 175553608
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;isothiocyanic acid
CID 175578797
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;pentane-1,5-diamine
CID 90456829
tetrasodium;(8R,9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;tris((9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one);acetate;phosphate
CID 173339870
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 164804442
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 95162462) is 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is C[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The InChIKey is AHCZVAORYHARLA-WYXIDOCBSA-N. The full InChI is InChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,14-17,24-26,28H,4-5,8,10-11H2,1-3H3/t12-,14+,15+,16+,17+,19+,20+,21+,22+/m1/s1.
What are the key properties of 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 394.48 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 95162462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).