(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

C60H98 — CID 177439917

IUPAC(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESCCCCCCC12CC3(C45CC6(C78CC9(C%10%11CC%12(CCCCCC)C[C@@](C)(C%10)C[C@](C)(C%12)C%11)C[C@](C)(C7)C[C@](C)(C8)C9)C[C@@](C)(C4)C[C@](C)(C6)C5)C[C@](C)(C1)C[C@](C)(C2)C3
InChIInChI=1S/C60H98/c1-11-13-15-17-19-53-25-45(3)21-46(4,26-53)30-55(29-45,41-53)57-33-49(7)23-50(8,34-57)38-59(37-49,43-57)60-39-51(9)24-52(10,40-60)36-58(35-51,44-60)56-31-47(5)22-48(6,32-56)28-54(27-47,42-56)20-18-16-14-12-2/h11-44H2,1-10H3/t45-,46+,47-,48+,49-,50+,51-,52+,53?,54?,55?,56?,57?,58?,59?,60?
InChIKeyZIJMKYXBAHXFEW-ODFKPRALSA-N
MW819.44 g/mol
LogP18.39
Rot. Bonds13

About (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (PubChem CID 177439917) has the molecular formula C60H98 and a molecular weight of 819.44 g/mol. Its IUPAC name is (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.

Molecular Properties

Compound Name(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
PubChem CID177439917
Molecular FormulaC60H98
Molecular Weight819.44 g/mol
Exact Mass818.77
IUPAC Name(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESCCCCCCC12CC3(C45CC6(C78CC9(C%10%11CC%12(CCCCCC)C[C@@](C)(C%10)C[C@](C)(C%12)C%11)C[C@](C)(C7)C[C@](C)(C8)C9)C[C@@](C)(C4)C[C@](C)(C6)C5)C[C@](C)(C1)C[C@](C)(C2)C3
InChIInChI=1S/C60H98/c1-11-13-15-17-19-53-25-45(3)21-46(4,26-53)30-55(29-45,41-53)57-33-49(7)23-50(8,34-57)38-59(37-49,43-57)60-39-51(9)24-52(10,40-60)36-58(35-51,44-60)56-31-47(5)22-48(6,32-56)28-54(27-47,42-56)20-18-16-14-12-2/h11-44H2,1-10H3/t45-,46+,47-,48+,49-,50+,51-,52+,53?,54?,55?,56?,57?,58?,59?,60?
InChIKeyZIJMKYXBAHXFEW-ODFKPRALSA-N
XLogP18.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane 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

1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
2-heptyl-2,3,3-trimethyloxirane
CID 19373807
1-hexyl-1,2,2-trimethylcyclopropane
CID 123520586
11-(3-tridecyl-1-bicyclo[1.1.1]pentanyl)undecanamide
CID 175975616
azanium;2,2,3-trimethyl-3-octadecyloxirane;chloride
CID 160540589
1-hexyladamantane
CID 585171
3-hexyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928233
4-methyl-1-octadecyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 129036209
1-decyl-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961186
1-methyl-1-pentylcyclopropane
CID 524644
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-methyl-2-nonadecyloxirane
CID 87754306

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The IUPAC name of (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (CID 177439917) is (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.
What is the SMILES notation for (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The canonical SMILES for (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is CCCCCCC12CC3(C45CC6(C78CC9(C%10%11CC%12(CCCCCC)C[C@@](C)(C%10)C[C@](C)(C%12)C%11)C[C@](C)(C7)C[C@](C)(C8)C9)C[C@@](C)(C4)C[C@](C)(C6)C5)C[C@](C)(C1)C[C@](C)(C2)C3.
What is the InChIKey of (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The InChIKey is ZIJMKYXBAHXFEW-ODFKPRALSA-N. The full InChI is InChI=1S/C60H98/c1-11-13-15-17-19-53-25-45(3)21-46(4,26-53)30-55(29-45,41-53)57-33-49(7)23-50(8,34-57)38-59(37-49,43-57)60-39-51(9)24-52(10,40-60)36-58(35-51,44-60)56-31-47(5)22-48(6,32-56)28-54(27-47,42-56)20-18-16-14-12-2/h11-44H2,1-10H3/t45-,46+,47-,48+,49-,50+,51-,52+,53?,54?,55?,56?,57?,58?,59?,60?.
What are the key properties of (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
(5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane has a molecular weight of 819.44 g/mol, XLogP of 18.39, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-hexyl-3-[(5S,7R)-3-[(5R,7S)-3-[(5S,7R)-3-hexyl-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is sourced from PubChem (CID 177439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).