4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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

C50H75ClN2O5 — CID 71614328

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(CCN(C)C)C2(c3ccc(Cl)cc3)CC2)CC1=O
InChIInChI=1S/C50H75ClN2O5/c1-32(2)41-36(54)30-49(26-27-53(29-28-52(10)11)50(24-25-50)33-12-14-34(51)15-13-33)23-22-47(8)35(42(41)49)16-17-38-46(7)20-19-39(58-40(55)31-44(3,4)43(56)57)45(5,6)37(46)18-21-48(38,47)9/h12-15,32,35,37-39H,16-31H2,1-11H3,(H,56,57)/t35-,37+,38-,39+,46+,47-,48-,49-/m1/s1
InChIKeyUFNZKWFFRHGQLO-PEEHOXFLSA-N
MW819.61 g/mol
LogP10.98
Rot. Bonds13

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 (PubChem CID 71614328) has the molecular formula C50H75ClN2O5 and a molecular weight of 819.61 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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
PubChem CID71614328
Molecular FormulaC50H75ClN2O5
Molecular Weight819.61 g/mol
Exact Mass818.54
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(CCN(C)C)C2(c3ccc(Cl)cc3)CC2)CC1=O
InChIInChI=1S/C50H75ClN2O5/c1-32(2)41-36(54)30-49(26-27-53(29-28-52(10)11)50(24-25-50)33-12-14-34(51)15-13-33)23-22-47(8)35(42(41)49)16-17-38-46(7)20-19-39(58-40(55)31-44(3,4)43(56)57)45(5,6)37(46)18-21-48(38,47)9/h12-15,32,35,37-39H,16-31H2,1-11H3,(H,56,57)/t35-,37+,38-,39+,46+,47-,48-,49-/m1/s1
InChIKeyUFNZKWFFRHGQLO-PEEHOXFLSA-N
XLogP10.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.61
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 with MolForge

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Related Compounds

Gsk-2838232
CID 71580991
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(4-chlorophenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 44571616
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]-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 53358046
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]-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 53358047
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-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 71494759
US10064873, Example 76
CID 89686296
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[2-(4-chlorophenyl)propan-2-ylamino]-2-oxoacetyl]-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 137631408
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclobutyl]amino]-2-oxoacetyl]-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 137632205
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[(1S)-1-(4-chlorophenyl)propyl]amino]-2-oxoacetyl]-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 137637096
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopentyl]amino]-2-oxoacetyl]-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 137644250
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoacetyl]-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 137645539
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[(1R)-1-(4-chlorophenyl)propyl]amino]-2-oxoacetyl]-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 137651199

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 71614328) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(CCN(C)C)C2(c3ccc(Cl)cc3)CC2)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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?
The InChIKey is UFNZKWFFRHGQLO-PEEHOXFLSA-N. The full InChI is InChI=1S/C50H75ClN2O5/c1-32(2)41-36(54)30-49(26-27-53(29-28-52(10)11)50(24-25-50)33-12-14-34(51)15-13-33)23-22-47(8)35(42(41)49)16-17-38-46(7)20-19-39(58-40(55)31-44(3,4)43(56)57)45(5,6)37(46)18-21-48(38,47)9/h12-15,32,35,37-39H,16-31H2,1-11H3,(H,56,57)/t35-,37+,38-,39+,46+,47-,48-,49-/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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?
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 has a molecular weight of 819.61 g/mol, XLogP of 10.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]-[2-(dimethylamino)ethyl]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 is sourced from PubChem (CID 71614328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).