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

C46H68N4O7 — CID 138456639

IUPAC4-[(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
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(c3cc(=O)n(-c4ccc(OC)nc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C46H68N4O7/c1-11-31(57-38(53)26-42(5,6)41(54)55)17-18-43(7)29(4)16-19-45(9)34(43)14-13-32-40-39(28(2)3)33(51)25-46(40,21-20-44(32,45)8)35-24-37(52)50(49(35)23-22-47)30-12-15-36(56-10)48-27-30/h12,15,24,27-29,31-32,34H,11,13-14,16-23,25-26,47H2,1-10H3,(H,54,55)/t29-,31-,32-,34-,43+,44-,45-,46+/m1/s1
InChIKeyXOCZTZZFMYNVLG-LJJVMHCLSA-N
MW789.07 g/mol
LogP8.04
Rot. Bonds14

About 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

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 (PubChem CID 138456639) has the molecular formula C46H68N4O7 and a molecular weight of 789.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138456639
Molecular FormulaC46H68N4O7
Molecular Weight789.07 g/mol
Exact Mass788.51
IUPAC Name4-[(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
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(c3cc(=O)n(-c4ccc(OC)nc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C46H68N4O7/c1-11-31(57-38(53)26-42(5,6)41(54)55)17-18-43(7)29(4)16-19-45(9)34(43)14-13-32-40-39(28(2)3)33(51)25-46(40,21-20-44(32,45)8)35-24-37(52)50(49(35)23-22-47)30-12-15-36(56-10)48-27-30/h12,15,24,27-29,31-32,34H,11,13-14,16-23,25-26,47H2,1-10H3,(H,54,55)/t29-,31-,32-,34-,43+,44-,45-,46+/m1/s1
InChIKeyXOCZTZZFMYNVLG-LJJVMHCLSA-N
XLogP8.04
TPSA155.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.07
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[(3S)-2-[(3R,5R,8S,9R,13R)-13-[1-(4-fluorophenyl)-2-methyl-5-oxopyrazol-3-yl]-9,10-dimethyl-16-oxo-15-propan-2-yl-2,3,4,5,6,7,8,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylheptan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
CID 138456630
4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-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 138456414
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-[[3a-[5-(4-chlorophenyl)-1,3-oxazol-2-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 78147328
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-2-ethyl-4-methyl-5-oxopyrazol-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 71678041
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-4-methyl-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 138456345
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[5-(4-fluorophenyl)-4-methyl-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 138456710
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
4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[5-(5-chloro-2-pyridinyl)-1,3,4-thiadiazol-2-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 138456432
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(c3cc(=O)n(-c4ccc(OC)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-[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?
The InChIKey is XOCZTZZFMYNVLG-LJJVMHCLSA-N. The full InChI is InChI=1S/C46H68N4O7/c1-11-31(57-38(53)26-42(5,6)41(54)55)17-18-43(7)29(4)16-19-45(9)34(43)14-13-32-40-39(28(2)3)33(51)25-46(40,21-20-44(32,45)8)35-24-37(52)50(49(35)23-22-47)30-12-15-36(56-10)48-27-30/h12,15,24,27-29,31-32,34H,11,13-14,16-23,25-26,47H2,1-10H3,(H,54,55)/t29-,31-,32-,34-,43+,44-,45-,46+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 789.07 g/mol, XLogP of 8.04, 14 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-[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 is sourced from PubChem (CID 138456639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).