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

C46H65FN2O6 — CID 138456630

IUPAC4-[(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
SMILESCCCC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]1CCC2(C)[C@H](CC[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(c4cc(=O)n(-c5ccc(F)cc5)n4C)CC[C@]32C)C1
InChIInChI=1S/C46H65FN2O6/c1-11-12-13-36(55-38(52)27-42(4,5)41(53)54)43(6,7)29-20-21-44(8)30(24-29)14-19-33-40-39(28(2)3)34(50)26-46(40,23-22-45(33,44)9)35-25-37(51)49(48(35)10)32-17-15-31(47)16-18-32/h15-18,25,28-30,33,36H,11-14,19-24,26-27H2,1-10H3,(H,53,54)/t29-,30-,33-,36+,44?,45-,46+/m1/s1
InChIKeyOCGJIYNMMCOZHH-NSVCOPCJSA-N
MW761.03 g/mol
LogP9.74
Rot. Bonds12

About 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

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 (PubChem CID 138456630) has the molecular formula C46H65FN2O6 and a molecular weight of 761.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138456630
Molecular FormulaC46H65FN2O6
Molecular Weight761.03 g/mol
Exact Mass760.48
IUPAC Name4-[(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
SMILESCCCC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]1CCC2(C)[C@H](CC[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(c4cc(=O)n(-c5ccc(F)cc5)n4C)CC[C@]32C)C1
InChIInChI=1S/C46H65FN2O6/c1-11-12-13-36(55-38(52)27-42(4,5)41(53)54)43(6,7)29-20-21-44(8)30(24-29)14-19-33-40-39(28(2)3)34(50)26-46(40,23-22-45(33,44)9)35-25-37(51)49(48(35)10)32-17-15-31(47)16-18-32/h15-18,25,28-30,33,36H,11-14,19-24,26-27H2,1-10H3,(H,53,54)/t29-,30-,33-,36+,44?,45-,46+/m1/s1
InChIKeyOCGJIYNMMCOZHH-NSVCOPCJSA-N
XLogP9.74
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.03
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-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;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[(4-chlorophenyl)methyl]-2-methyl-5-oxopyrazol-3-yl]methyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(4-chlorophenyl)-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;4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(4-chlorophenyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1-(4-fluorophenyl)-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 158335683
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-[(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-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-fluorophenyl)methylamino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260207
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-[[3a-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-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 123770203
4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-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 138456325
4-[[3a-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-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 123964072
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[2-(dimethylamino)ethyl-[(4-fluorophenyl)methyl]amino]-1-hydroxyethyl]-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 71616805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]1CCC2(C)[C@H](CC[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(c4cc(=O)n(-c5ccc(F)cc5)n4C)CC[C@]32C)C1.
What is the InChIKey of 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?
The InChIKey is OCGJIYNMMCOZHH-NSVCOPCJSA-N. The full InChI is InChI=1S/C46H65FN2O6/c1-11-12-13-36(55-38(52)27-42(4,5)41(53)54)43(6,7)29-20-21-44(8)30(24-29)14-19-33-40-39(28(2)3)34(50)26-46(40,23-22-45(33,44)9)35-25-37(51)49(48(35)10)32-17-15-31(47)16-18-32/h15-18,25,28-30,33,36H,11-14,19-24,26-27H2,1-10H3,(H,53,54)/t29-,30-,33-,36+,44?,45-,46+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 761.03 g/mol, XLogP of 9.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).