[4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone

C92H160N2O2 — CID 140550369

About [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone

[4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone (PubChem CID 140550369) has the molecular formula C92H160N2O2 and a molecular weight of 1326.30 g/mol. Its IUPAC name is [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone.

Molecular Properties

• Compound Name: [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone
• PubChem CID: 140550369
• Molecular Formula: C92H160N2O2
• Molecular Weight: 1326.30 g/mol
• Exact Mass: 1325.25
• IUPAC Name: [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone
• SMILES: CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(C(=O)C4CCC(CCCC)CC4)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(C(=O)C3CCC(CCCC)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C92H160N2O2/c1-7-11-15-17-19-21-25-69-35-55-79(56-36-69)93(77-51-27-65(5)28-52-77)87-63-85(71-43-47-75(48-44-71)91(95)73-39-31-67(32-40-73)23-13-9-3)81-60-62-84-88(94(78-53-29-66(6)30-54-78)80-57-37-70(38-58-80)26-22-20-18-16-12-8-2)64-86(82-59-61-83(87)89(81)90(82)84)72-45-49-76(50-46-72)92(96)74-41-33-68(34-42-74)24-14-10-4/h65-90H,7-64H2,1-6H3
• InChIKey: GDDZXQIKFXUMJY-UHFFFAOYSA-N
• XLogP: 26.17
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.30
LogP ≤ 5	26.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone?

The IUPAC name of [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone (CID 140550369) is [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone.

What is the SMILES notation for [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone?

The canonical SMILES for [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone is CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(C(=O)C4CCC(CCCC)CC4)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(C(=O)C3CCC(CCCC)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone?

The InChIKey is GDDZXQIKFXUMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H160N2O2/c1-7-11-15-17-19-21-25-69-35-55-79(56-36-69)93(77-51-27-65(5)28-52-77)87-63-85(71-43-47-75(48-44-71)91(95)73-39-31-67(32-40-73)23-13-9-3)81-60-62-84-88(94(78-53-29-66(6)30-54-78)80-57-37-70(38-58-80)26-22-20-18-16-12-8-2)64-86(82-59-61-83(87)89(81)90(82)84)72-45-49-76(50-46-72)92(96)74-41-33-68(34-42-74)24-14-10-4/h65-90H,7-64H2,1-6H3.

What are the key properties of [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone?

[4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone has a molecular weight of 1326.30 g/mol, XLogP of 26.17, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[4-(4-butylcyclohexanecarbonyl)cyclohexyl]-3,8-bis[(4-methylcyclohexyl)-(4-octylcyclohexyl)amino]-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyren-1-yl]cyclohexyl]-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 140550369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).