(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H35F3O4 — CID 101488156

IUPAC(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(OCCC(=O)C(F)(F)F)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C24H35F3O4/c1-20(31-13-8-19(29)24(25,26)27)11-12-22(3)17-7-9-21(2)16(4-5-18(21)28)15(17)6-10-23(22,30)14-20/h15-17,30H,4-14H2,1-3H3/t15-,16-,17-,20+,21-,22+,23+/m0/s1
InChIKeyYCESZQGBJUJYIM-NDSNRMTASA-N
MW444.53 g/mol
LogP5.01
Rot. Bonds4

About (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 101488156) has the molecular formula C24H35F3O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID101488156
Molecular FormulaC24H35F3O4
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(OCCC(=O)C(F)(F)F)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1
InChIInChI=1S/C24H35F3O4/c1-20(31-13-8-19(29)24(25,26)27)11-12-22(3)17-7-9-21(2)16(4-5-18(21)28)15(17)6-10-23(22,30)14-20/h15-17,30H,4-14H2,1-3H3/t15-,16-,17-,20+,21-,22+,23+/m0/s1
InChIKeyYCESZQGBJUJYIM-NDSNRMTASA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 92523749
(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87710172
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709576
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 101488156) is (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@@]1(OCCC(=O)C(F)(F)F)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(O)C1.
What is the InChIKey of (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is YCESZQGBJUJYIM-NDSNRMTASA-N. The full InChI is InChI=1S/C24H35F3O4/c1-20(31-13-8-19(29)24(25,26)27)11-12-22(3)17-7-9-21(2)16(4-5-18(21)28)15(17)6-10-23(22,30)14-20/h15-17,30H,4-14H2,1-3H3/t15-,16-,17-,20+,21-,22+,23+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 444.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,13S,14S)-5-hydroxy-3,10,13-trimethyl-3-(4,4,4-trifluoro-3-oxobutoxy)-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 101488156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).