[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate

C36H60N2O2 — CID 166874574

IUPAC[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate
SMILESCCCC[C@@H](CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C1)OC(=O)CCCCc1cnc[nH]1
InChIInChI=1S/C36H60N2O2/c1-6-7-14-31(40-35(39)15-9-8-13-30-24-37-25-38-30)23-28-16-17-32-29(22-28)20-21-36(5)33(18-19-34(32)36)27(4)12-10-11-26(2)3/h16,24-27,29,31-34H,6-15,17-23H2,1-5H3,(H,37,38)/t27-,29-,31+,32-,33-,34+,36-/m1/s1
InChIKeyLFKJOTLLPANHMW-GHBBQKODSA-N
MW552.89 g/mol
LogP9.86
Rot. Bonds16

About [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate

[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate (PubChem CID 166874574) has the molecular formula C36H60N2O2 and a molecular weight of 552.89 g/mol. Its IUPAC name is [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate.

Molecular Properties

Compound Name[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate
PubChem CID166874574
Molecular FormulaC36H60N2O2
Molecular Weight552.89 g/mol
Exact Mass552.47
IUPAC Name[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate
SMILESCCCC[C@@H](CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C1)OC(=O)CCCCc1cnc[nH]1
InChIInChI=1S/C36H60N2O2/c1-6-7-14-31(40-35(39)15-9-8-13-30-24-37-25-38-30)23-28-16-17-32-29(22-28)20-21-36(5)33(18-19-34(32)36)27(4)12-10-11-26(2)3/h16,24-27,29,31-34H,6-15,17-23H2,1-5H3,(H,37,38)/t27-,29-,31+,32-,33-,34+,36-/m1/s1
InChIKeyLFKJOTLLPANHMW-GHBBQKODSA-N
XLogP9.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate with MolForge

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Related Compounds

[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexanoate
CID 170166272
(8S,9S,10R,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 66678290
[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-1-yl] octanoate
CID 143705174
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate
CID 14274981
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 124897774
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 125128063
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 5013207
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate
CID 124914467
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 124919231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate?
The IUPAC name of [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate (CID 166874574) is [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate.
What is the SMILES notation for [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate?
The canonical SMILES for [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate is CCCC[C@@H](CC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C1)OC(=O)CCCCc1cnc[nH]1.
What is the InChIKey of [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate?
The InChIKey is LFKJOTLLPANHMW-GHBBQKODSA-N. The full InChI is InChI=1S/C36H60N2O2/c1-6-7-14-31(40-35(39)15-9-8-13-30-24-37-25-38-30)23-28-16-17-32-29(22-28)20-21-36(5)33(18-19-34(32)36)27(4)12-10-11-26(2)3/h16,24-27,29,31-34H,6-15,17-23H2,1-5H3,(H,37,38)/t27-,29-,31+,32-,33-,34+,36-/m1/s1.
What are the key properties of [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate?
[(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate has a molecular weight of 552.89 g/mol, XLogP of 9.86, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R,3aR,5aR,9aR,9bS)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]hexan-2-yl] 5-(1H-imidazol-5-yl)pentanoate is sourced from PubChem (CID 166874574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).