3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide

C41H57NO — CID 145494982

IUPAC3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(-c2cccc(CC34CCCC3C3CCC5C(C)(CCC6C(C)(C)CCCC65C)C3CC4)c2)c1
InChIInChI=1S/C41H57NO/c1-6-42-37(43)31-14-8-13-30(26-31)29-12-7-11-28(25-29)27-41-22-9-15-34(41)32-16-17-36-39(4,33(32)18-24-41)23-19-35-38(2,3)20-10-21-40(35,36)5/h7-8,11-14,25-26,32-36H,6,9-10,15-24,27H2,1-5H3,(H,42,43)
InChIKeyJZKNWRTXIKXMFB-UHFFFAOYSA-N
MW579.91 g/mol
LogP10.50
Rot. Bonds5

About 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide

3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide (PubChem CID 145494982) has the molecular formula C41H57NO and a molecular weight of 579.91 g/mol. Its IUPAC name is 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide
PubChem CID145494982
Molecular FormulaC41H57NO
Molecular Weight579.91 g/mol
Exact Mass579.44
IUPAC Name3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(-c2cccc(CC34CCCC3C3CCC5C(C)(CCC6C(C)(C)CCCC65C)C3CC4)c2)c1
InChIInChI=1S/C41H57NO/c1-6-42-37(43)31-14-8-13-30(26-31)29-12-7-11-28(25-29)27-41-22-9-15-34(41)32-16-17-36-39(4,33(32)18-24-41)23-19-35-38(2,3)20-10-21-40(35,36)5/h7-8,11-14,25-26,32-36H,6,9-10,15-24,27H2,1-5H3,(H,42,43)
InChIKeyJZKNWRTXIKXMFB-UHFFFAOYSA-N
XLogP10.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.91
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide with MolForge

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-[[3-hydroxy-4,10-dimethyl-4-(4-methylpentyl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl]benzamide
CID 145495086
3-[2-(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]chrysen-3a-yl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide;formamide;prop-1-ene
CID 145495141
4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol
CID 145495148
ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(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]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
CID 145495238
ethane;formamide;N-[[5-(N-hydrazinylidenecarbamimidoyl)-2-pyridinyl]methyl]-3-[2-(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]chrysen-3a-yl)ethyl]benzamide;prop-1-ene
CID 145495076
5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
CID 145494973
(13bR)-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-3a-amine
CID 145361762
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
9-hydroxy-5b,8,8,11a-tetramethyl-N-[2-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]ethyl]-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 89234058
4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
CID 145495103
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylbenzamide
CID 70972215

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide?
The IUPAC name of 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide (CID 145494982) is 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide?
The canonical SMILES for 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1cccc(-c2cccc(CC34CCCC3C3CCC5C(C)(CCC6C(C)(C)CCCC65C)C3CC4)c2)c1.
What is the InChIKey of 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide?
The InChIKey is JZKNWRTXIKXMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57NO/c1-6-42-37(43)31-14-8-13-30(26-31)29-12-7-11-28(25-29)27-41-22-9-15-34(41)32-16-17-36-39(4,33(32)18-24-41)23-19-35-38(2,3)20-10-21-40(35,36)5/h7-8,11-14,25-26,32-36H,6,9-10,15-24,27H2,1-5H3,(H,42,43).
What are the key properties of 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide?
3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide has a molecular weight of 579.91 g/mol, XLogP of 10.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(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-3a-yl)methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 145494982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).