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

C21H31F3O2 — CID 10292678

IUPAC(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@H]2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)F)C12
InChIInChI=1S/C21H31F3O2/c1-12-10-13-11-14(25)4-7-18(13,2)15-5-8-19(3)16(17(12)15)6-9-20(19,26)21(22,23)24/h12-13,15-17,26H,4-11H2,1-3H3/t12?,13-,15?,16?,17?,18+,19+,20+/m1/s1
InChIKeyCEFFVJIFBYWUQV-GDLAZAJQSA-N
MW372.47 g/mol
LogP5.14
Rot. Bonds

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

(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 10292678) has the molecular formula C21H31F3O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID10292678
Molecular FormulaC21H31F3O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@H]2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)F)C12
InChIInChI=1S/C21H31F3O2/c1-12-10-13-11-14(25)4-7-18(13,2)15-5-8-19(3)16(17(12)15)6-9-20(19,26)21(22,23)24/h12-13,15-17,26H,4-11H2,1-3H3/t12?,13-,15?,16?,17?,18+,19+,20+/m1/s1
InChIKeyCEFFVJIFBYWUQV-GDLAZAJQSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5R,7S,8R,9S,10S,13S,14S,17R)-17-hydroxy-7,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571178
(5R,7R,10S,13S,17S)-17-hydroxy-2,7,10,13-tetramethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10178233
(5S,7R,8R,9S,10R,13R,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11868176
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
(7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154113253
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99574142
(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141303112
[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123656067
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5S,7S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[(E)-prop-1-enyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146487959
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365

Frequently Asked Questions

What is the IUPAC name of (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 10292678) is (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1C[C@@H]2CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@]3(O)C(F)(F)F)C12.
What is the InChIKey of (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CEFFVJIFBYWUQV-GDLAZAJQSA-N. The full InChI is InChI=1S/C21H31F3O2/c1-12-10-13-11-14(25)4-7-18(13,2)15-5-8-19(3)16(17(12)15)6-9-20(19,26)21(22,23)24/h12-13,15-17,26H,4-11H2,1-3H3/t12?,13-,15?,16?,17?,18+,19+,20+/m1/s1.
What are the key properties of (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.47 g/mol, XLogP of 5.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,10S,13S,17S)-17-hydroxy-7,10,13-trimethyl-17-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10292678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).