5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C46H68ClNO6 — CID 123587429

IUPAC5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5(C)C(C)(C)C(OC(=O)CC(C)(C)CC(=O)O)CCC45C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C46H68ClNO6/c1-28(2)38-32(49)23-46(34(50)27-48-26-29-11-13-30(47)14-12-29)22-20-42(7)31(39(38)46)15-16-33-43(42,8)19-21-45(10)41(5,6)35(17-18-44(33,45)9)54-37(53)25-40(3,4)24-36(51)52/h11-14,28,31,33-35,48,50H,15-27H2,1-10H3,(H,51,52)
InChIKeyNZZWQJLZKGUGHO-UHFFFAOYSA-N
MW766.50 g/mol
LogP9.96
Rot. Bonds11

About 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 123587429) has the molecular formula C46H68ClNO6 and a molecular weight of 766.50 g/mol. Its IUPAC name is 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID123587429
Molecular FormulaC46H68ClNO6
Molecular Weight766.50 g/mol
Exact Mass765.47
IUPAC Name5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5(C)C(C)(C)C(OC(=O)CC(C)(C)CC(=O)O)CCC45C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C46H68ClNO6/c1-28(2)38-32(49)23-46(34(50)27-48-26-29-11-13-30(47)14-12-29)22-20-42(7)31(39(38)46)15-16-33-43(42,8)19-21-45(10)41(5,6)35(17-18-44(33,45)9)54-37(53)25-40(3,4)24-36(51)52/h11-14,28,31,33-35,48,50H,15-27H2,1-10H3,(H,51,52)
InChIKeyNZZWQJLZKGUGHO-UHFFFAOYSA-N
XLogP9.96
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.50
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-chlorophenyl)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]-3,3-dimethyl-5-oxopentanoic acid
CID 134260034
5-[[3a-[2-(benzylamino)-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]-3,3-dimethyl-5-oxopentanoic acid
CID 123182672
5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid
CID 118494762
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methylamino]-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] acetate
CID 71086198
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-[[(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-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-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 130397075
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-[[3a-[2-[(5-chloro-2-pyridinyl)methylamino]-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 123440444
cis-(1R,3S)-3-[[(3aR,5aR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[[3-[(4-chlorobenzoyl)amino]oxetane-3-carbonyl]amino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 145344798
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-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] acetate;[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[(4-chlorophenyl)methylamino]-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] acetate;4-chlorobenzaldehyde;N,N-diethylethanamine
CID 160733284
4-[[(3aR,5aR,9S,11aR,11bR,13aS)-3a-[1-hydroxy-2-(2-phenylethylamino)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 163776257

Frequently Asked Questions

What is the IUPAC name of 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 123587429) is 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC(C)C1=C2C3CCC4C(C)(CCC5(C)C(C)(C)C(OC(=O)CC(C)(C)CC(=O)O)CCC45C)C3(C)CCC2(C(O)CNCc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NZZWQJLZKGUGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68ClNO6/c1-28(2)38-32(49)23-46(34(50)27-48-26-29-11-13-30(47)14-12-29)22-20-42(7)31(39(38)46)15-16-33-43(42,8)19-21-45(10)41(5,6)35(17-18-44(33,45)9)54-37(53)25-40(3,4)24-36(51)52/h11-14,28,31,33-35,48,50H,15-27H2,1-10H3,(H,51,52).
What are the key properties of 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?
5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 766.50 g/mol, XLogP of 9.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3a-[2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 123587429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).