[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

C38H62N2O3 — CID 145361769

IUPAC[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
SMILESCC(=O)C1CC(C(=O)OC2CCC3(C)C(CCC4(C)C5CCC6(NCCN7CCCC7)CCCC6C5CCC34)C2C)C1C
InChIInChI=1S/C38H62N2O3/c1-24-28(26(3)41)23-29(24)35(42)43-33-14-17-36(4)30(25(33)2)12-16-37(5)31-13-18-38(39-19-22-40-20-6-7-21-40)15-8-9-32(38)27(31)10-11-34(36)37/h24-25,27-34,39H,6-23H2,1-5H3
InChIKeyKOIJYTKBUSOADC-UHFFFAOYSA-N
MW594.93 g/mol
LogP7.27
Rot. Bonds7

About [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

[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 (PubChem CID 145361769) has the molecular formula C38H62N2O3 and a molecular weight of 594.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145361769
Molecular FormulaC38H62N2O3
Molecular Weight594.93 g/mol
Exact Mass594.48
IUPAC Name[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
SMILESCC(=O)C1CC(C(=O)OC2CCC3(C)C(CCC4(C)C5CCC6(NCCN7CCCC7)CCCC6C5CCC34)C2C)C1C
InChIInChI=1S/C38H62N2O3/c1-24-28(26(3)41)23-29(24)35(42)43-33-14-17-36(4)30(25(33)2)12-16-37(5)31-13-18-38(39-19-22-40-20-6-7-21-40)15-8-9-32(38)27(31)10-11-34(36)37/h24-25,27-34,39H,6-23H2,1-5H3
InChIKeyKOIJYTKBUSOADC-UHFFFAOYSA-N
XLogP7.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 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

3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane
CID 145361810
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
ethyl (1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 130344550
[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
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 130413601
[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
ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
CID 144681898
dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate
CID 130413859
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
(1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carbaldehyde
CID 130343951
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)C1CC(C(=O)OC2CCC3(C)C(CCC4(C)C5CCC6(NCCN7CCCC7)CCCC6C5CCC34)C2C)C1C.
What is the InChIKey of [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?
The InChIKey is KOIJYTKBUSOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O3/c1-24-28(26(3)41)23-29(24)35(42)43-33-14-17-36(4)30(25(33)2)12-16-37(5)31-13-18-38(39-19-22-40-20-6-7-21-40)15-8-9-32(38)27(31)10-11-34(36)37/h24-25,27-34,39H,6-23H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 594.93 g/mol, XLogP of 7.27, 7 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-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 is sourced from PubChem (CID 145361769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).