[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

C38H50ClN3O3 — CID 134255193

IUPAC[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(c6ncc(-c7ccc(Cl)cc7)[nH]6)CC(=O)C(C(C)C)=C5C4(N)CCC23)C1C
InChIInChI=1S/C38H50ClN3O3/c1-21(2)32-28(44)19-37(34-41-20-27(42-34)24-7-9-25(39)10-8-24)17-13-31-36(6)15-11-26-22(3)29(45-23(4)43)12-16-35(26,5)30(36)14-18-38(31,40)33(32)37/h7-10,20-22,26,29-31H,11-19,40H2,1-6H3,(H,41,42)
InChIKeyZCNRMXJLUIWARR-UHFFFAOYSA-N
MW632.29 g/mol
LogP8.19
Rot. Bonds4

About [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 134255193) has the molecular formula C38H50ClN3O3 and a molecular weight of 632.29 g/mol. Its IUPAC name is [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID134255193
Molecular FormulaC38H50ClN3O3
Molecular Weight632.29 g/mol
Exact Mass631.35
IUPAC Name[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(c6ncc(-c7ccc(Cl)cc7)[nH]6)CC(=O)C(C(C)C)=C5C4(N)CCC23)C1C
InChIInChI=1S/C38H50ClN3O3/c1-21(2)32-28(44)19-37(34-41-20-27(42-34)24-7-9-25(39)10-8-24)17-13-31-36(6)15-11-26-22(3)29(45-23(4)43)12-16-35(26,5)30(36)14-18-38(31,40)33(32)37/h7-10,20-22,26,29-31H,11-19,40H2,1-6H3,(H,41,42)
InChIKeyZCNRMXJLUIWARR-UHFFFAOYSA-N
XLogP8.19
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.29
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-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] acetate
CID 134255206
(3a-carbonochloridoyl-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl) acetate
CID 134255227
trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 140898126
4-[[5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3a-(5-pyrimidin-2-yl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 138456433
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-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 135306383
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-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 130282169
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-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 70995193
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 143827070
[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 143549756
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
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 6486869

Frequently Asked Questions

What is the IUPAC name of [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 134255193) is [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(c6ncc(-c7ccc(Cl)cc7)[nH]6)CC(=O)C(C(C)C)=C5C4(N)CCC23)C1C.
What is the InChIKey of [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is ZCNRMXJLUIWARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN3O3/c1-21(2)32-28(44)19-37(34-41-20-27(42-34)24-7-9-25(39)10-8-24)17-13-31-36(6)15-11-26-22(3)29(45-23(4)43)12-16-35(26,5)30(36)14-18-38(31,40)33(32)37/h7-10,20-22,26,29-31H,11-19,40H2,1-6H3,(H,41,42).
What are the key properties of [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?
[13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 632.29 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13a-amino-3a-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 134255193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).