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

C20H25F5O — CID 162045536

IUPAC(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@H]1[C@H](CC2)[C@H]2CCC(=O)C=C2C[C@H]1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F5O/c1-18-7-2-3-15(18)17-14(6-8-18)13-5-4-12(26)9-11(13)10-16(17)19(21,22)20(23,24)25/h9,13-17H,2-8,10H2,1H3/t13-,14+,15-,16+,17+,18-/m0/s1
InChIKeyYXVJFSVURSEQDA-ZKZVPCBQSA-N
MW376.41 g/mol
LogP5.94
Rot. Bonds1

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

(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162045536) has the molecular formula C20H25F5O and a molecular weight of 376.41 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-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,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID162045536
Molecular FormulaC20H25F5O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@H]1[C@H](CC2)[C@H]2CCC(=O)C=C2C[C@H]1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F5O/c1-18-7-2-3-15(18)17-14(6-8-18)13-5-4-12(26)9-11(13)10-16(17)19(21,22)20(23,24)25/h9,13-17H,2-8,10H2,1H3/t13-,14+,15-,16+,17+,18-/m0/s1
InChIKeyYXVJFSVURSEQDA-ZKZVPCBQSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384
(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
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(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
(7R,8R,9S,10R,13S,14S)-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22795304
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-cyclopropyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126299
(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140967309
(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
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-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,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162045536) is (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-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,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-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,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@H]1[C@H](CC2)[C@H]2CCC(=O)C=C2C[C@H]1C(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YXVJFSVURSEQDA-ZKZVPCBQSA-N. The full InChI is InChI=1S/C20H25F5O/c1-18-7-2-3-15(18)17-14(6-8-18)13-5-4-12(26)9-11(13)10-16(17)19(21,22)20(23,24)25/h9,13-17H,2-8,10H2,1H3/t13-,14+,15-,16+,17+,18-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 376.41 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162045536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).