N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine

C56H89NO2S — CID 165057115

About N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine (PubChem CID 165057115) has the molecular formula C56H89NO2S and a molecular weight of 840.40 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine.

Molecular Properties

• Compound Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine
• PubChem CID: 165057115
• Molecular Formula: C56H89NO2S
• Molecular Weight: 840.40 g/mol
• Exact Mass: 839.66
• IUPAC Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine
• SMILES: C1CCC2CC(C3CCC(N(C4CCC(C5CCCC6C7CCC8OC9CCCCC9C8C7OC56)CC4)C4CCCC5C6CC7CCCCC7CC6SC54)CC3)CCC2C1
• InChI: InChI=1S/C56H89NO2S/c1-2-10-37-31-40(20-19-34(37)9-1)35-21-25-41(26-22-35)57(49-17-8-16-46-48-32-38-11-3-4-12-39(38)33-52(48)60-56(46)49)42-27-23-36(24-28-42)43-14-7-15-44-45-29-30-51-53(55(45)59-54(43)44)47-13-5-6-18-50(47)58-51/h34-56H,1-33H2
• InChIKey: NPMHZHHCGYZHMM-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.40
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine?

The IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine (CID 165057115) is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine.

What is the SMILES notation for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine?

The canonical SMILES for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine is C1CCC2CC(C3CCC(N(C4CCC(C5CCCC6C7CCC8OC9CCCCC9C8C7OC56)CC4)C4CCCC5C6CC7CCCCC7CC6SC54)CC3)CCC2C1.

What is the InChIKey of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine?

The InChIKey is NPMHZHHCGYZHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89NO2S/c1-2-10-37-31-40(20-19-34(37)9-1)35-21-25-41(26-22-35)57(49-17-8-16-46-48-32-38-11-3-4-12-39(38)33-52(48)60-56(46)49)42-27-23-36(24-28-42)43-14-7-15-44-45-29-30-51-53(55(45)59-54(43)44)47-13-5-6-18-50(47)58-51/h34-56H,1-33H2.

What are the key properties of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine?

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine has a molecular weight of 840.40 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine is sourced from PubChem (CID 165057115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).