4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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

C46H65ClN4O6 — CID 138456561

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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(C(O)c2nnc(-c3ccc(Cl)cc3)n2CCN)CC1=O
InChIInChI=1S/C46H65ClN4O6/c1-26(2)35-30(52)24-46(37(54)39-50-49-38(51(39)23-22-48)27-10-12-28(47)13-11-27)21-20-44(8)29(36(35)46)14-15-32-43(7)18-17-33(57-34(53)25-41(3,4)40(55)56)42(5,6)31(43)16-19-45(32,44)9/h10-13,26,29,31-33,37,54H,14-25,48H2,1-9H3,(H,55,56)/t29-,31+,32-,33+,37?,43+,44-,45-,46-/m1/s1
InChIKeyYLDUIZBIKWIGRK-QWUFJZNISA-N
MW805.50 g/mol
LogP8.98
Rot. Bonds10

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 138456561) has the molecular formula C46H65ClN4O6 and a molecular weight of 805.50 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 CID138456561
Molecular FormulaC46H65ClN4O6
Molecular Weight805.50 g/mol
Exact Mass804.46
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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(C(O)c2nnc(-c3ccc(Cl)cc3)n2CCN)CC1=O
InChIInChI=1S/C46H65ClN4O6/c1-26(2)35-30(52)24-46(37(54)39-50-49-38(51(39)23-22-48)27-10-12-28(47)13-11-27)21-20-44(8)29(36(35)46)14-15-32-43(7)18-17-33(57-34(53)25-41(3,4)40(55)56)42(5,6)31(43)16-19-45(32,44)9/h10-13,26,29,31-33,37,54H,14-25,48H2,1-9H3,(H,55,56)/t29-,31+,32-,33+,37?,43+,44-,45-,46-/m1/s1
InChIKeyYLDUIZBIKWIGRK-QWUFJZNISA-N
XLogP8.98
TPSA157.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.50
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(R)-[4-(2-aminoethyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[5-[5-[(S)-[(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]-hydroxymethyl]-4-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]methyl]-2-methyl-4-oxobutanoic acid
CID 138456656
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[[5-(5-chloropyrimidin-2-yl)-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[5-[(R)-[(3aR,5aR,5bR,9S,11aR,11bR)-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]-hydroxymethyl]-4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-5-chloropyrimidin-4-yl]methyl]-2-methyl-4-oxobutanoic acid
CID 138456304
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-(3-carboxy-3-methylbutanoyl)oxy-2-[(4-chlorophenyl)methylamino]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 71613751
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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]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 71613749
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-2-[(4-chlorophenyl)methylamino]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 130396223
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[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 71614927
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-[[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-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)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 118287393
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[acetyl-[(4-chlorophenyl)methyl]amino]-1-acetyloxyethyl]-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 86690387

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 138456561) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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(C(O)c2nnc(-c3ccc(Cl)cc3)n2CCN)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 YLDUIZBIKWIGRK-QWUFJZNISA-N. The full InChI is InChI=1S/C46H65ClN4O6/c1-26(2)35-30(52)24-46(37(54)39-50-49-38(51(39)23-22-48)27-10-12-28(47)13-11-27)21-20-44(8)29(36(35)46)14-15-32-43(7)18-17-33(57-34(53)25-41(3,4)40(55)56)42(5,6)31(43)16-19-45(32,44)9/h10-13,26,29,31-33,37,54H,14-25,48H2,1-9H3,(H,55,56)/t29-,31+,32-,33+,37?,43+,44-,45-,46-/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 805.50 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[4-(2-aminoethyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]-hydroxymethyl]-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 138456561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).