(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C21H25FO5 — CID 118074557

IUPAC(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C=C4C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO
InChIInChI=1S/C21H25FO5/c1-11-7-16-15-5-3-12-8-13(24)4-6-14(12)20(15,22)17(25)9-19(16,2)21(11,27)18(26)10-23/h4,8,11,15-17,23,25,27H,3,5,7,9-10H2,1-2H3/t11-,15?,16?,17+,19?,20?,21?/m1/s1
InChIKeySYUQIMICMDPSOJ-JQEOJVNRSA-N
MW376.42 g/mol
LogP1.41
Rot. Bonds2

About (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118074557) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID118074557
Molecular FormulaC21H25FO5
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C=C4C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO
InChIInChI=1S/C21H25FO5/c1-11-7-16-15-5-3-12-8-13(24)4-6-14(12)20(15,22)17(25)9-19(16,2)21(11,27)18(26)10-23/h4,8,11,15-17,23,25,27H,3,5,7,9-10H2,1-2H3/t11-,15?,16?,17+,19?,20?,21?/m1/s1
InChIKeySYUQIMICMDPSOJ-JQEOJVNRSA-N
XLogP1.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 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,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;propane
CID 90689368
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
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,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
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 118074557) is (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=C=C4C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO.
What is the InChIKey of (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SYUQIMICMDPSOJ-JQEOJVNRSA-N. The full InChI is InChI=1S/C21H25FO5/c1-11-7-16-15-5-3-12-8-13(24)4-6-14(12)20(15,22)17(25)9-19(16,2)21(11,27)18(26)10-23/h4,8,11,15-17,23,25,27H,3,5,7,9-10H2,1-2H3/t11-,15?,16?,17+,19?,20?,21?/m1/s1.
What are the key properties of (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 376.42 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118074557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).