[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H55F3O5 — CID 56599471

IUPAC[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]4(C)C3=CC[C@H]2C1(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H55F3O5/c1-34(2)30-16-15-29-28(19-23-37(6)27(18-22-38(29,37)7)25-14-17-32(47-24-25)35(3,4)45)36(30,5)21-20-31(34)48-33(44)39(46-8,40(41,42)43)26-12-10-9-11-13-26/h9-13,15,19,25,27,30-32,45H,14,16-18,20-24H2,1-8H3/t25-,27+,30-,31-,32+,36+,37+,38-,39+/m0/s1
InChIKeyKMOYXAJZERGNHH-AJZAXMKTSA-N
MW672.87 g/mol
LogP9.09
Rot. Bonds6

About [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 56599471) has the molecular formula C40H55F3O5 and a molecular weight of 672.87 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID56599471
Molecular FormulaC40H55F3O5
Molecular Weight672.87 g/mol
Exact Mass672.40
IUPAC Name[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]4(C)C3=CC[C@H]2C1(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H55F3O5/c1-34(2)30-16-15-29-28(19-23-37(6)27(18-22-38(29,37)7)25-14-17-32(47-24-25)35(3,4)45)36(30,5)21-20-31(34)48-33(44)39(46-8,40(41,42)43)26-12-10-9-11-13-26/h9-13,15,19,25,27,30-32,45H,14,16-18,20-24H2,1-8H3/t25-,27+,30-,31-,32+,36+,37+,38-,39+/m0/s1
InChIKeyKMOYXAJZERGNHH-AJZAXMKTSA-N
XLogP9.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S,10S,13R,14R,17S)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 171123542
[(4S,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 50994472
[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102412675
[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70677855
(1S)-1-[(2R,4S,5R)-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
CID 162981933
[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 14167354
methyl (5R)-5-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089619
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91750704
[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23247645
[(3R,4S,5S,6S)-5-hydroxy-6-[[(1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-4-oxo-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoxan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101079528
[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46848864
[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 56599471) is [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]4(C)C3=CC[C@H]2C1(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is KMOYXAJZERGNHH-AJZAXMKTSA-N. The full InChI is InChI=1S/C40H55F3O5/c1-34(2)30-16-15-29-28(19-23-37(6)27(18-22-38(29,37)7)25-14-17-32(47-24-25)35(3,4)45)36(30,5)21-20-31(34)48-33(44)39(46-8,40(41,42)43)26-12-10-9-11-13-26/h9-13,15,19,25,27,30-32,45H,14,16-18,20-24H2,1-8H3/t25-,27+,30-,31-,32+,36+,37+,38-,39+/m0/s1.
What are the key properties of [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 672.87 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 56599471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).