(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C21H32F2O — CID 86298012

IUPAC(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32F2O/c1-3-14-5-7-18-17-6-4-13-12-21(24,19(22)23)11-9-15(13)16(17)8-10-20(14,18)2/h3,13,15-19,24H,4-12H2,1-2H3/b14-3+/t13-,15+,16-,17-,18+,20-,21-/m1/s1
InChIKeyYWDCAMAUGQJCDI-PGKSOVHASA-N
MW338.48 g/mol
LogP5.58
Rot. Bonds1

About (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 86298012) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID86298012
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H32F2O/c1-3-14-5-7-18-17-6-4-13-12-21(24,19(22)23)11-9-15(13)16(17)8-10-20(14,18)2/h3,13,15-19,24H,4-12H2,1-2H3/b14-3+/t13-,15+,16-,17-,18+,20-,21-/m1/s1
InChIKeyYWDCAMAUGQJCDI-PGKSOVHASA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,10S,13S)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159039763
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(3R,5R,8R,9R,13S,14S,17Z)-17-ethylidene-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 144732573
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol
CID 166042233
(3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170201857

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 86298012) is (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is YWDCAMAUGQJCDI-PGKSOVHASA-N. The full InChI is InChI=1S/C21H32F2O/c1-3-14-5-7-18-17-6-4-13-12-21(24,19(22)23)11-9-15(13)16(17)8-10-20(14,18)2/h3,13,15-19,24H,4-12H2,1-2H3/b14-3+/t13-,15+,16-,17-,18+,20-,21-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 338.48 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 86298012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).