(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H29F3O2 — CID 70168939

IUPAC(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3[C@@H](O)C(F)(F)F)[C@@H]21
InChIInChI=1S/C21H29F3O2/c1-11-9-12-10-13(25)3-4-14(12)15-7-8-20(2)16(18(11)15)5-6-17(20)19(26)21(22,23)24/h10-11,14-19,26H,3-9H2,1-2H3/t11-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyACZOGTOEOQEUER-RFFADZAGSA-N
MW370.46 g/mol
LogP4.91
Rot. Bonds1

About (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70168939) has the molecular formula C21H29F3O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70168939
Molecular FormulaC21H29F3O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3[C@@H](O)C(F)(F)F)[C@@H]21
InChIInChI=1S/C21H29F3O2/c1-11-9-12-10-13(25)3-4-14(12)15-7-8-20(2)16(18(11)15)5-6-17(20)19(26)21(22,23)24/h10-11,14-19,26H,3-9H2,1-2H3/t11-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyACZOGTOEOQEUER-RFFADZAGSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxybut-3-enyl]-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70215900
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(8R,9S,10R,13S,14S,17S)-17-(1-chloroethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20759260
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57269266
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11619779

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70168939) is (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3[C@@H](O)C(F)(F)F)[C@@H]21.
What is the InChIKey of (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ACZOGTOEOQEUER-RFFADZAGSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-11-9-12-10-13(25)3-4-14(12)15-7-8-20(2)16(18(11)15)5-6-17(20)19(26)21(22,23)24/h10-11,14-19,26H,3-9H2,1-2H3/t11-,14+,15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 370.46 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70168939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).