N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide

C42H64N2O3 — CID 144647590

IUPACN-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(C)CCC54C)C3CCC2(CCN(CCN(C)C)C(=O)c2ccc(O)cc2)CC1=O
InChIInChI=1S/C42H64N2O3/c1-27(2)36-33(46)26-42(22-23-44(25-24-43(8)9)38(47)29-10-12-30(45)13-11-29)21-17-32-31(37(36)42)14-15-35-40(32,6)20-18-34-39(4,5)28(3)16-19-41(34,35)7/h10-13,27-28,31-32,34-35,45H,14-26H2,1-9H3
InChIKeyYISVSTBDFGILDC-UHFFFAOYSA-N
MW644.99 g/mol
LogP9.01
Rot. Bonds8

About N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide

N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide (PubChem CID 144647590) has the molecular formula C42H64N2O3 and a molecular weight of 644.99 g/mol. Its IUPAC name is N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide
PubChem CID144647590
Molecular FormulaC42H64N2O3
Molecular Weight644.99 g/mol
Exact Mass644.49
IUPAC NameN-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(C)CCC54C)C3CCC2(CCN(CCN(C)C)C(=O)c2ccc(O)cc2)CC1=O
InChIInChI=1S/C42H64N2O3/c1-27(2)36-33(46)26-42(22-23-44(25-24-43(8)9)38(47)29-10-12-30(45)13-11-29)21-17-32-31(37(36)42)14-15-35-40(32,6)20-18-34-39(4,5)28(3)16-19-41(34,35)7/h10-13,27-28,31-32,34-35,45H,14-26H2,1-9H3
InChIKeyYISVSTBDFGILDC-UHFFFAOYSA-N
XLogP9.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide with MolForge

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Related Compounds

3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde
CID 130200048
3-[2-[3a-[2-[(3-aminooxetane-3-carbonyl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344724
4-[[3a-[2-[(2-aminoacetyl)-benzylamino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647554
3-[2-[3a-[2-[[difluoro(phenyl)methyl]amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344721
3-[2-[3a-[2-[[2-[(4-chlorobenzoyl)amino]-1-fluoroethyl]amino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344597
4-[[3a-(2-benzamidoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647803
4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
CID 130282169
4-[[3a-[2-[carboxymethyl(propan-2-yl)amino]ethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647733
3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344547
3-[2-[3a-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344287
3-[2-[5b,8,8,11a-tetramethyl-2-oxo-3a-[2-oxo-2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344670
3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
CID 145344864

Frequently Asked Questions

What is the IUPAC name of N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide?
The IUPAC name of N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide (CID 144647590) is N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide?
The canonical SMILES for N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(C)CCC54C)C3CCC2(CCN(CCN(C)C)C(=O)c2ccc(O)cc2)CC1=O.
What is the InChIKey of N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide?
The InChIKey is YISVSTBDFGILDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O3/c1-27(2)36-33(46)26-42(22-23-44(25-24-43(8)9)38(47)29-10-12-30(45)13-11-29)21-17-32-31(37(36)42)14-15-35-40(32,6)20-18-34-39(4,5)28(3)16-19-41(34,35)7/h10-13,27-28,31-32,34-35,45H,14-26H2,1-9H3.
What are the key properties of N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide?
N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide has a molecular weight of 644.99 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5b,8,8,9,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl)ethyl]-N-[2-(dimethylamino)ethyl]-4-hydroxybenzamide is sourced from PubChem (CID 144647590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).