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

C22H29FO4 — CID 70602433

IUPAC1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CC(F)=C4C=CC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H29FO4/c1-12-8-15-13-9-16(23)14-6-4-5-7-20(14,2)19(13)17(25)10-21(15,3)22(12,27)18(26)11-24/h4-7,12-13,15,17,19,24-25,27H,8-11H2,1-3H3/t12-,13+,15+,17+,19-,20+,21+,22+/m1/s1
InChIKeyVHIIJKUGFXZXMQ-CSBRXTFMSA-N
MW376.47 g/mol
LogP2.70
Rot. Bonds2

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

1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 70602433) has the molecular formula C22H29FO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
PubChem CID70602433
Molecular FormulaC22H29FO4
Molecular Weight376.47 g/mol
Exact Mass376.20
IUPAC Name1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CC(F)=C4C=CC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H29FO4/c1-12-8-15-13-9-16(23)14-6-4-5-7-20(14,2)19(13)17(25)10-21(15,3)22(12,27)18(26)11-24/h4-7,12-13,15,17,19,24-25,27H,8-11H2,1-3H3/t12-,13+,15+,17+,19-,20+,21+,22+/m1/s1
InChIKeyVHIIJKUGFXZXMQ-CSBRXTFMSA-N
XLogP2.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 70602353
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67828726
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 70602433) is 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4C=CC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The InChIKey is VHIIJKUGFXZXMQ-CSBRXTFMSA-N. The full InChI is InChI=1S/C22H29FO4/c1-12-8-15-13-9-16(23)14-6-4-5-7-20(14,2)19(13)17(25)10-21(15,3)22(12,27)18(26)11-24/h4-7,12-13,15,17,19,24-25,27H,8-11H2,1-3H3/t12-,13+,15+,17+,19-,20+,21+,22+/m1/s1.
What are the key properties of 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 376.47 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 70602433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).