N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine

C60H97NO2 — CID 165020562

About N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine (PubChem CID 165020562) has the molecular formula C60H97NO2 and a molecular weight of 864.44 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
• PubChem CID: 165020562
• Molecular Formula: C60H97NO2
• Molecular Weight: 864.44 g/mol
• Exact Mass: 863.75
• IUPAC Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
• SMILES: C1CCC(C2CCC(N(C3CCC(C4CCCC5CCCCC54)CC3)C3CCC4C(CCC5CC(C6CCCC7C8CCC9OC%10CCCCC%10C9C8OC67)CCC54)C3)CC2)CC1
• InChI: InChI=1S/C60H97NO2/c1-2-10-38(11-3-1)39-22-27-45(28-23-39)61(46-29-24-41(25-30-46)49-16-8-13-40-12-4-5-14-48(40)49)47-31-33-51-44(37-47)21-20-42-36-43(26-32-50(42)51)52-17-9-18-53-54-34-35-57-58(60(54)63-59(52)53)55-15-6-7-19-56(55)62-57/h38-60H,1-37H2
• InChIKey: IXWPOSZQGFEVJZ-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.44
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine?

The IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine (CID 165020562) is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine.

What is the SMILES notation for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine?

The canonical SMILES for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine is C1CCC(C2CCC(N(C3CCC(C4CCCC5CCCCC54)CC3)C3CCC4C(CCC5CC(C6CCCC7C8CCC9OC%10CCCCC%10C9C8OC67)CCC54)C3)CC2)CC1.

What is the InChIKey of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine?

The InChIKey is IXWPOSZQGFEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H97NO2/c1-2-10-38(11-3-1)39-22-27-45(28-23-39)61(46-29-24-41(25-30-46)49-16-8-13-40-12-4-5-14-48(40)49)47-31-33-51-44(37-47)21-20-42-36-43(26-32-50(42)51)52-17-9-18-53-54-34-35-57-58(60(54)63-59(52)53)55-15-6-7-19-56(55)62-57/h38-60H,1-37H2.

What are the key properties of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine?

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine has a molecular weight of 864.44 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine is sourced from PubChem (CID 165020562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).