4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

C46H66F3N5O6 — CID 138456271

IUPAC4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(Cc3nnc(-c4ccc(OC(F)(F)F)nc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C46H66F3N5O6/c1-10-30(59-36(56)25-41(5,6)40(57)58)16-17-42(7)28(4)15-18-44(9)33(42)13-12-31-38-37(27(2)3)32(55)23-45(38,20-19-43(31,44)8)24-34-52-53-39(54(34)22-21-50)29-11-14-35(51-26-29)60-46(47,48)49/h11,14,26-28,30-31,33H,10,12-13,15-25,50H2,1-9H3,(H,57,58)/t28-,30-,31-,33-,42+,43-,44-,45+/m1/s1
InChIKeyOGZXHXYHWJPVLX-AFRCGHTLSA-N
MW842.06 g/mol
LogP9.52
Rot. Bonds15

About 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456271) has the molecular formula C46H66F3N5O6 and a molecular weight of 842.06 g/mol. Its IUPAC name is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
PubChem CID138456271
Molecular FormulaC46H66F3N5O6
Molecular Weight842.06 g/mol
Exact Mass841.50
IUPAC Name4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
SMILESCC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(Cc3nnc(-c4ccc(OC(F)(F)F)nc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C46H66F3N5O6/c1-10-30(59-36(56)25-41(5,6)40(57)58)16-17-42(7)28(4)15-18-44(9)33(42)13-12-31-38-37(27(2)3)32(55)23-45(38,20-19-43(31,44)8)24-34-52-53-39(54(34)22-21-50)29-11-14-35(51-26-29)60-46(47,48)49/h11,14,26-28,30-31,33H,10,12-13,15-25,50H2,1-9H3,(H,57,58)/t28-,30-,31-,33-,42+,43-,44-,45+/m1/s1
InChIKeyOGZXHXYHWJPVLX-AFRCGHTLSA-N
XLogP9.52
TPSA159.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-1-(6-methoxy-3-pyridinyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
CID 138456639
2-[[6-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl]-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-3-fluoro-2-pyridinyl]methyl]-4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-fluoropyrimidin-2-yl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2-methyl-4-oxobutanoic acid
CID 138456289
4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[5-(5-cyano-2-pyridinyl)-4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
CID 138456185
4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
CID 138456653
4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[[5-(4-cyanophenyl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456400
4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 138456517
4-[1-[(9R)-13-[(Z)-1-[(4-fluoro-N-methylanilino)-methylamino]-2-methyl-3-oxoprop-1-enyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yloxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456682
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456561
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-aminoethyl(benzyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260038
4-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 71678706
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[(2-aminoacetyl)-propan-2-ylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130397086
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[4-(2-aminoethyl)-5-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 158354655

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (CID 138456271) is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(Cc3nnc(-c4ccc(OC(F)(F)F)nc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is OGZXHXYHWJPVLX-AFRCGHTLSA-N. The full InChI is InChI=1S/C46H66F3N5O6/c1-10-30(59-36(56)25-41(5,6)40(57)58)16-17-42(7)28(4)15-18-44(9)33(42)13-12-31-38-37(27(2)3)32(55)23-45(38,20-19-43(31,44)8)24-34-52-53-39(54(34)22-21-50)29-11-14-35(51-26-29)60-46(47,48)49/h11,14,26-28,30-31,33H,10,12-13,15-25,50H2,1-9H3,(H,57,58)/t28-,30-,31-,33-,42+,43-,44-,45+/m1/s1.
What are the key properties of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?
4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 842.06 g/mol, XLogP of 9.52, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[[4-(2-aminoethyl)-5-[6-(trifluoromethoxy)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).