[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

C36H49F3O2 — CID 139470505

IUPAC[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3
InChIInChI=1S/C36H49F3O2/c1-23(2)9-7-8-10-25-15-17-28-27-16-18-30-33(3,4)31(20-22-35(30,6)29(27)19-21-34(25,28)5)41-32(40)24-11-13-26(14-12-24)36(37,38)39/h9,11-14,25,28,30-31H,7-8,10,15-22H2,1-6H3
InChIKeyPKKJTZILPBFRRK-UHFFFAOYSA-N
MW570.78 g/mol
LogP10.73
Rot. Bonds6

About [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 139470505) has the molecular formula C36H49F3O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID139470505
Molecular FormulaC36H49F3O2
Molecular Weight570.78 g/mol
Exact Mass570.37
IUPAC Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3
InChIInChI=1S/C36H49F3O2/c1-23(2)9-7-8-10-25-15-17-28-27-16-18-30-33(3,4)31(20-22-35(30,6)29(27)19-21-34(25,28)5)41-32(40)24-11-13-26(14-12-24)36(37,38)39/h9,11-14,25,28,30-31H,7-8,10,15-22H2,1-6H3
InChIKeyPKKJTZILPBFRRK-UHFFFAOYSA-N
XLogP10.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
CID 139470547
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139425432
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145388633
[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,2-oxazole-5-carboxylate
CID 139425414
[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14015160
(2R)-2-[(3S,5S,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 162878280
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145388612
[(3S,5R,10S,13R,14S,17R)-17-[(2S)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13-tetramethyl-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 142653400
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 10321052

Frequently Asked Questions

What is the IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (CID 139470505) is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is CC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(C(F)(F)F)cc2)C(C)(C)C1CC3.
What is the InChIKey of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is PKKJTZILPBFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3O2/c1-23(2)9-7-8-10-25-15-17-28-27-16-18-30-33(3,4)31(20-22-35(30,6)29(27)19-21-34(25,28)5)41-32(40)24-11-13-26(14-12-24)36(37,38)39/h9,11-14,25,28,30-31H,7-8,10,15-22H2,1-6H3.
What are the key properties of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 570.78 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 139470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).