4-[[3a-[5-(4-chloro-2-fluorophenyl)-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

C43H56ClFN2O6 — CID 123578115

IUPAC4-[[3a-[5-(4-chloro-2-fluorophenyl)-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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(c2nnc(-c3ccc(Cl)cc3F)o2)CC1=O
InChIInChI=1S/C43H56ClFN2O6/c1-23(2)33-28(48)21-43(36-47-46-35(53-36)25-11-10-24(44)20-27(25)45)19-18-41(8)26(34(33)43)12-13-30-40(7)16-15-31(52-32(49)22-38(3,4)37(50)51)39(5,6)29(40)14-17-42(30,41)9/h10-11,20,23,26,29-31H,12-19,21-22H2,1-9H3,(H,50,51)
InChIKeyGBVDSGGAALDCLV-UHFFFAOYSA-N
MW751.38 g/mol
LogP10.17
Rot. Bonds7

About 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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

4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 (PubChem CID 123578115) has the molecular formula C43H56ClFN2O6 and a molecular weight of 751.38 g/mol. Its IUPAC name is 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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.

Molecular Properties

Compound Name4-[[3a-[5-(4-chloro-2-fluorophenyl)-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
PubChem CID123578115
Molecular FormulaC43H56ClFN2O6
Molecular Weight751.38 g/mol
Exact Mass750.38
IUPAC Name4-[[3a-[5-(4-chloro-2-fluorophenyl)-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
SMILESCC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(c2nnc(-c3ccc(Cl)cc3F)o2)CC1=O
InChIInChI=1S/C43H56ClFN2O6/c1-23(2)33-28(48)21-43(36-47-46-35(53-36)25-11-10-24(44)20-27(25)45)19-18-41(8)26(34(33)43)12-13-30-40(7)16-15-31(52-32(49)22-38(3,4)37(50)51)39(5,6)29(40)14-17-42(30,41)9/h10-11,20,23,26,29-31H,12-19,21-22H2,1-9H3,(H,50,51)
InChIKeyGBVDSGGAALDCLV-UHFFFAOYSA-N
XLogP10.17
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.38
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 with MolForge

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Related Compounds

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-(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-[[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-(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
2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,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]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-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-methyl-4-oxobutanoic acid
CID 138456597
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-[[(5aR)-3a-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5a,5b,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456233
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-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 138456161
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-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
CID 71678201
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,7aR,9S,11aR,11bR,13aS)-3a-[1-(5-chloro-2-pyridinyl)-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 71677876
4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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 138456486

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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?
The IUPAC name of 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 123578115) is 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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.
What is the SMILES notation for 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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?
The canonical SMILES for 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(c2nnc(-c3ccc(Cl)cc3F)o2)CC1=O.
What is the InChIKey of 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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?
The InChIKey is GBVDSGGAALDCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56ClFN2O6/c1-23(2)33-28(48)21-43(36-47-46-35(53-36)25-11-10-24(44)20-27(25)45)19-18-41(8)26(34(33)43)12-13-30-40(7)16-15-31(52-32(49)22-38(3,4)37(50)51)39(5,6)29(40)14-17-42(30,41)9/h10-11,20,23,26,29-31H,12-19,21-22H2,1-9H3,(H,50,51).
What are the key properties of 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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?
4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 has a molecular weight of 751.38 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-[5-(4-chloro-2-fluorophenyl)-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 is sourced from PubChem (CID 123578115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).