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

C43H59BrN2O6 — CID 138456325

IUPAC4-[(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
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(c3nnc(-c4ccc(Br)cc4)o3)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C43H59BrN2O6/c1-10-29(51-33(48)24-39(5,6)38(49)50)18-19-40(7)26(4)17-20-42(9)32(40)16-15-30-35-34(25(2)3)31(47)23-43(35,22-21-41(30,42)8)37-46-45-36(52-37)27-11-13-28(44)14-12-27/h11-14,25-26,29-30,32H,10,15-24H2,1-9H3,(H,49,50)/t26-,29-,30-,32-,40+,41-,42-,43-/m1/s1
InChIKeyZMFRMCSMQIODKK-ZMNJUFEFSA-N
MW779.86 g/mol
LogP10.53
Rot. Bonds11

About 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

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 (PubChem CID 138456325) has the molecular formula C43H59BrN2O6 and a molecular weight of 779.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138456325
Molecular FormulaC43H59BrN2O6
Molecular Weight779.86 g/mol
Exact Mass778.36
IUPAC Name4-[(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
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(c3nnc(-c4ccc(Br)cc4)o3)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C43H59BrN2O6/c1-10-29(51-33(48)24-39(5,6)38(49)50)18-19-40(7)26(4)17-20-42(9)32(40)16-15-30-35-34(25(2)3)31(47)23-43(35,22-21-41(30,42)8)37-46-45-36(52-37)27-11-13-28(44)14-12-27/h11-14,25-26,29-30,32H,10,15-24H2,1-9H3,(H,49,50)/t26-,29-,30-,32-,40+,41-,42-,43-/m1/s1
InChIKeyZMFRMCSMQIODKK-ZMNJUFEFSA-N
XLogP10.53
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.86
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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-[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-[[3a-[5-(5-bromo-2-pyridinyl)-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 123963048
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-[[5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-5-yl-1,3,4-oxadiazol-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 123658682
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-(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-[[3a-[5-(5-chlorothiophen-2-yl)-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 123490494
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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(c3nnc(-c4ccc(Br)cc4)o3)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-[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?
The InChIKey is ZMFRMCSMQIODKK-ZMNJUFEFSA-N. The full InChI is InChI=1S/C43H59BrN2O6/c1-10-29(51-33(48)24-39(5,6)38(49)50)18-19-40(7)26(4)17-20-42(9)32(40)16-15-30-35-34(25(2)3)31(47)23-43(35,22-21-41(30,42)8)37-46-45-36(52-37)27-11-13-28(44)14-12-27/h11-14,25-26,29-30,32H,10,15-24H2,1-9H3,(H,49,50)/t26-,29-,30-,32-,40+,41-,42-,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 779.86 g/mol, XLogP of 10.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138456325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).