10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C39H71F3O5 — CID 178033703

IUPAC10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC.CC(C)(C)O.CC(C)(C)OC(=O)CCCCC(=O)O.CCCC1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C23H37F3.C10H18O4.C4H10O.C2H6/c1-4-5-15-7-9-19-18-8-6-16-14-17(23(24,25)26)10-12-22(16,3)20(18)11-13-21(15,19)2;1-10(2,3)14-9(13)7-5-4-6-8(11)12;1-4(2,3)5;1-2/h15-20H,4-14H2,1-3H3;4-7H2,1-3H3,(H,11,12);5H,1-3H3;1-2H3
InChIKeyUCGNSGUADPSWTQ-UHFFFAOYSA-N
MW676.99 g/mol
LogP11.40
Rot. Bonds7

About 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 178033703) has the molecular formula C39H71F3O5 and a molecular weight of 676.99 g/mol. Its IUPAC name is 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID178033703
Molecular FormulaC39H71F3O5
Molecular Weight676.99 g/mol
Exact Mass676.53
IUPAC Name10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC.CC(C)(C)O.CC(C)(C)OC(=O)CCCCC(=O)O.CCCC1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C23H37F3.C10H18O4.C4H10O.C2H6/c1-4-5-15-7-9-19-18-8-6-16-14-17(23(24,25)26)10-12-22(16,3)20(18)11-13-21(15,19)2;1-10(2,3)14-9(13)7-5-4-6-8(11)12;1-4(2,3)5;1-2/h15-20H,4-14H2,1-3H3;4-7H2,1-3H3,(H,11,12);5H,1-3H3;1-2H3
InChIKeyUCGNSGUADPSWTQ-UHFFFAOYSA-N
XLogP11.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid with MolForge

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Related Compounds

1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane
CID 171642643
1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one
CID 171642644
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
2-[(3S,8S,10S,13R)-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 171642726
4-(3-ethynyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
CID 142051791
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
ethane;methane;methyl 4-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 169122326
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
tert-butyl (4R)-4-[(9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126641144

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 178033703) is 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CC.CC(C)(C)O.CC(C)(C)OC(=O)CCCCC(=O)O.CCCC1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is UCGNSGUADPSWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3.C10H18O4.C4H10O.C2H6/c1-4-5-15-7-9-19-18-8-6-16-14-17(23(24,25)26)10-12-22(16,3)20(18)11-13-21(15,19)2;1-10(2,3)14-9(13)7-5-4-6-8(11)12;1-4(2,3)5;1-2/h15-20H,4-14H2,1-3H3;4-7H2,1-3H3,(H,11,12);5H,1-3H3;1-2H3.
What are the key properties of 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 676.99 g/mol, XLogP of 11.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 178033703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).