[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C43H64N2O — CID 126588009

IUPAC[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(C(=O)N5CCCC5CN5CCCC5)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C43H64N2O/c1-30-13-15-31(16-14-30)33-19-22-40(4)36(39(33,2)3)20-23-42(6)37(40)18-17-34-35-12-9-21-43(35,25-24-41(34,42)5)38(46)45-28-10-11-32(45)29-44-26-7-8-27-44/h13-16,19,32,34-37H,7-12,17-18,20-29H2,1-6H3/t32?,34?,35?,36?,37?,40?,41-,42?,43?/m1/s1
InChIKeyHOJHGRGLWZWEGL-CAMNOQEGSA-N
MW625.00 g/mol
LogP9.93
Rot. Bonds4

About [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 126588009) has the molecular formula C43H64N2O and a molecular weight of 625.00 g/mol. Its IUPAC name is [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID126588009
Molecular FormulaC43H64N2O
Molecular Weight625.00 g/mol
Exact Mass624.50
IUPAC Name[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(C(=O)N5CCCC5CN5CCCC5)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C43H64N2O/c1-30-13-15-31(16-14-30)33-19-22-40(4)36(39(33,2)3)20-23-42(6)37(40)18-17-34-35-12-9-21-43(35,25-24-41(34,42)5)38(46)45-28-10-11-32(45)29-44-26-7-8-27-44/h13-16,19,32,34-37H,7-12,17-18,20-29H2,1-6H3/t32?,34?,35?,36?,37?,40?,41-,42?,43?/m1/s1
InChIKeyHOJHGRGLWZWEGL-CAMNOQEGSA-N
XLogP9.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone 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

(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
CID 126599170
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
4-[(5aR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 130344508
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-thiomorpholin-4-ylethylamino)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681908
methyl 4-[(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 144681973
1-[3-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54763947
4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[(E)-3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-enyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;ethane;2-methylprop-1-ene
CID 145082130
4-[(3aR,5aR,5bR,11aS,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 145082069
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-hydroxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54759387
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-[3-(dimethylamino)prop-1-en-2-yl]-3a-(1-hydroxyethenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90325393
4-[5a,5b,8,8,11a-pentamethyl-3a-[(3-piperidin-1-ylpropylamino)methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78127045
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
CID 90325403

Frequently Asked Questions

What is the IUPAC name of [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 126588009) is [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(C(=O)N5CCCC5CN5CCCC5)CC[C@]34C)C2(C)C)cc1.
What is the InChIKey of [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HOJHGRGLWZWEGL-CAMNOQEGSA-N. The full InChI is InChI=1S/C43H64N2O/c1-30-13-15-31(16-14-30)33-19-22-40(4)36(39(33,2)3)20-23-42(6)37(40)18-17-34-35-12-9-21-43(35,25-24-41(34,42)5)38(46)45-28-10-11-32(45)29-44-26-7-8-27-44/h13-16,19,32,34-37H,7-12,17-18,20-29H2,1-6H3/t32?,34?,35?,36?,37?,40?,41-,42?,43?/m1/s1.
What are the key properties of [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 625.00 g/mol, XLogP of 9.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).