[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

C43H72N2O4 — CID 145237913

IUPAC[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
SMILESC=CC.CC1C(OC(=O)CC(C)(C)C=O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NC(C)(C)CN5CCCCC5)CCCC4C3CCC21
InChIInChI=1S/C40H66N2O4.C3H6/c1-27-29-15-19-39(7)30-16-21-40(35(45)41-37(4,5)25-42-22-9-8-10-23-42)18-11-12-31(40)28(30)13-14-33(39)38(29,6)20-17-32(27)46-34(44)24-36(2,3)26-43;1-3-2/h26-33H,8-25H2,1-7H3,(H,41,45);3H,1H2,2H3
InChIKeyHOBALJYUWYEZOE-UHFFFAOYSA-N
MW681.06 g/mol
LogP9.16
Rot. Bonds8

About [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

[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 (PubChem CID 145237913) has the molecular formula C43H72N2O4 and a molecular weight of 681.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145237913
Molecular FormulaC43H72N2O4
Molecular Weight681.06 g/mol
Exact Mass680.55
IUPAC Name[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
SMILESC=CC.CC1C(OC(=O)CC(C)(C)C=O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NC(C)(C)CN5CCCCC5)CCCC4C3CCC21
InChIInChI=1S/C40H66N2O4.C3H6/c1-27-29-15-19-39(7)30-16-21-40(35(45)41-37(4,5)25-42-22-9-8-10-23-42)18-11-12-31(40)28(30)13-14-33(39)38(29,6)20-17-32(27)46-34(44)24-36(2,3)26-43;1-3-2/h26-33H,8-25H2,1-7H3,(H,41,45);3H,1H2,2H3
InChIKeyHOBALJYUWYEZOE-UHFFFAOYSA-N
XLogP9.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
methyl 9-acetyloxy-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 142184876
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
(3a-formamido-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]chrysen-9-yl) 3,3-dimethyl-4-oxobutanoate
CID 143847178
[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
4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 145477900
[5b,8,11a-trimethyl-3a-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-acetyl-2-methylcyclobutane-1-carboxylate
CID 145361769
[3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene
CID 144988873
(3a,8,11a-trimethyl-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) 3,3-dimethyl-5-oxohexanoate
CID 144983364
4-[[5a,5b,8,11a-tetramethyl-3a-[2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 126542353
4-[[(5aR,13bR)-3a-(dimethylcarbamoyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid;methane;prop-1-ene
CID 145092666

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC.CC1C(OC(=O)CC(C)(C)C=O)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NC(C)(C)CN5CCCCC5)CCCC4C3CCC21.
What is the InChIKey of [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?
The InChIKey is HOBALJYUWYEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N2O4.C3H6/c1-27-29-15-19-39(7)30-16-21-40(35(45)41-37(4,5)25-42-22-9-8-10-23-42)18-11-12-31(40)28(30)13-14-33(39)38(29,6)20-17-32(27)46-34(44)24-36(2,3)26-43;1-3-2/h26-33H,8-25H2,1-7H3,(H,41,45);3H,1H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 681.06 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145237913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).