1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate

C47H60N4O5 — CID 126560178

IUPAC1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
SMILESCC1C(C(=O)OCc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NCc6ncc(-c7ccccc7)[nH]6)CCCC5C4CCC32)C1N
InChIInChI=1S/C47H60N4O5/c1-28-34(43(52)55-27-29-10-5-3-6-11-29)24-35(28)44(53)56-40-20-22-46(2)36-17-15-33-31(32(36)16-18-38(46)42(40)48)19-23-47(21-9-14-37(33)47)45(54)50-26-41-49-25-39(51-41)30-12-7-4-8-13-30/h3-8,10-13,25,28,31-38,40,42H,9,14-24,26-27,48H2,1-2H3,(H,49,51)(H,50,54)
InChIKeyRFBAGCTYWFLTFE-UHFFFAOYSA-N
MW761.02 g/mol
LogP8.00
Rot. Bonds9

About 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate

1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate (PubChem CID 126560178) has the molecular formula C47H60N4O5 and a molecular weight of 761.02 g/mol. Its IUPAC name is 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
PubChem CID126560178
Molecular FormulaC47H60N4O5
Molecular Weight761.02 g/mol
Exact Mass760.46
IUPAC Name1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
SMILESCC1C(C(=O)OCc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NCc6ncc(-c7ccccc7)[nH]6)CCCC5C4CCC32)C1N
InChIInChI=1S/C47H60N4O5/c1-28-34(43(52)55-27-29-10-5-3-6-11-29)24-35(28)44(53)56-40-20-22-46(2)36-17-15-33-31(32(36)16-18-38(46)42(40)48)19-23-47(21-9-14-37(33)47)45(54)50-26-41-49-25-39(51-41)30-12-7-4-8-13-30/h3-8,10-13,25,28,31-38,40,42H,9,14-24,26-27,48H2,1-2H3,(H,49,51)(H,50,54)
InChIKeyRFBAGCTYWFLTFE-UHFFFAOYSA-N
XLogP8.00
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate 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

4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene
CID 145242343
[8,11a-dimethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 2-methyl-3-(2-phenylacetyl)cyclobutane-1-carboxylate
CID 126542072
[8-amino-5b,11a-dimethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopentyl]carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 126559369
benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
4-[[5b,8,8,11a-tetramethyl-3a-[[1-(5-phenyl-1H-imidazol-2-yl)cyclopropyl]carbamoyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 126559018
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
2-phenyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 126817370
trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide
CID 94391582
(2R)-2-(cyclopropylmethoxy)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide
CID 94391575
1-[3-(methoxymethyl)phenyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 75502062
benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
[8-amino-3a-[2-[1-[2-(dimethylamino)ethyl]-4-phenylimidazol-2-yl]propan-2-ylcarbamoyl]-5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;prop-1-ene
CID 145242345

Frequently Asked Questions

What is the IUPAC name of 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The IUPAC name of 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate (CID 126560178) is 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate is CC1C(C(=O)OCc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NCc6ncc(-c7ccccc7)[nH]6)CCCC5C4CCC32)C1N.
What is the InChIKey of 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The InChIKey is RFBAGCTYWFLTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O5/c1-28-34(43(52)55-27-29-10-5-3-6-11-29)24-35(28)44(53)56-40-20-22-46(2)36-17-15-33-31(32(36)16-18-38(46)42(40)48)19-23-47(21-9-14-37(33)47)45(54)50-26-41-49-25-39(51-41)30-12-7-4-8-13-30/h3-8,10-13,25,28,31-38,40,42H,9,14-24,26-27,48H2,1-2H3,(H,49,51)(H,50,54).
What are the key properties of 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate has a molecular weight of 761.02 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[8-amino-11a-methyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 126560178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).