[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

C46H68N2O4 — CID 126542072

IUPAC[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
SMILESCC1C(C(=O)Cc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NC(C)(C)CN6CCCC6)CCCC5C4CCC32)C1C
InChIInChI=1S/C46H68N2O4/c1-29-35(40(49)26-31-12-7-6-8-13-31)27-36(29)42(50)52-41-20-22-45(5)37(30(41)2)17-15-33-32-19-23-46(21-11-14-39(46)34(32)16-18-38(33)45)43(51)47-44(3,4)28-48-24-9-10-25-48/h6-8,12-13,29-30,32-39,41H,9-11,14-28H2,1-5H3,(H,47,51)
InChIKeyFCONQDBUDJGVRD-UHFFFAOYSA-N
MW713.06 g/mol
LogP8.66
Rot. Bonds9

About [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

[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 (PubChem CID 126542072) has the molecular formula C46H68N2O4 and a molecular weight of 713.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126542072
Molecular FormulaC46H68N2O4
Molecular Weight713.06 g/mol
Exact Mass712.52
IUPAC Name[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
SMILESCC1C(C(=O)Cc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NC(C)(C)CN6CCCC6)CCCC5C4CCC32)C1C
InChIInChI=1S/C46H68N2O4/c1-29-35(40(49)26-31-12-7-6-8-13-31)27-36(29)42(50)52-41-20-22-45(5)37(30(41)2)17-15-33-32-19-23-46(21-11-14-39(46)34(32)16-18-38(33)45)43(51)47-44(3,4)28-48-24-9-10-25-48/h6-8,12-13,29-30,32-39,41H,9-11,14-28H2,1-5H3,(H,47,51)
InChIKeyFCONQDBUDJGVRD-UHFFFAOYSA-N
XLogP8.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.06
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[5b,8,11a-trimethyl-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)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;prop-1-ene
CID 145237913
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
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
N-(2-methyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 69072058
4-[(1R,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 126587674
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
trans-(1S,3R)-1-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]-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]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 135306333
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(hydroxymethyl)furan-2-carboxamide
CID 56871151
tert-butyl 4-[2-(2-methoxycarbonylcyclohexyl)-2-oxoethyl]benzoate
CID 123538100
N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 166236360
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C(C(=O)Cc2ccccc2)CC1C(=O)OC1CCC2(C)C(CCC3C4CCC5(C(=O)NC(C)(C)CN6CCCC6)CCCC5C4CCC32)C1C.
What is the InChIKey of [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?
The InChIKey is FCONQDBUDJGVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O4/c1-29-35(40(49)26-31-12-7-6-8-13-31)27-36(29)42(50)52-41-20-22-45(5)37(30(41)2)17-15-33-32-19-23-46(21-11-14-39(46)34(32)16-18-38(33)45)43(51)47-44(3,4)28-48-24-9-10-25-48/h6-8,12-13,29-30,32-39,41H,9-11,14-28H2,1-5H3,(H,47,51).
What are the key properties of [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?
[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 has a molecular weight of 713.06 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126542072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).