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

C56H91NO2 — CID 164996344

IUPACN-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCC5C(CCC6CCCCC65)C4)CC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)CC2)CC1
InChIInChI=1S/C56H91NO2/c1-2-9-36(10-3-1)37-19-26-43(27-20-37)57(44-28-21-38(22-29-44)41-25-32-47-42(35-41)18-17-39-11-4-5-12-46(39)47)45-30-23-40(24-31-45)48-14-8-15-49-50-33-34-53-54(56(50)59-55(48)49)51-13-6-7-16-52(51)58-53/h36-56H,1-35H2
InChIKeyDGEXASLINNYPPY-UHFFFAOYSA-N
MW810.35 g/mol
LogP14.35
Rot. Bonds6

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

N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (PubChem CID 164996344) has the molecular formula C56H91NO2 and a molecular weight of 810.35 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
PubChem CID164996344
Molecular FormulaC56H91NO2
Molecular Weight810.35 g/mol
Exact Mass809.70
IUPAC NameN-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCC5C(CCC6CCCCC65)C4)CC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)CC2)CC1
InChIInChI=1S/C56H91NO2/c1-2-9-36(10-3-1)37-19-26-43(27-20-37)57(44-28-21-38(22-29-44)41-25-32-47-42(35-41)18-17-39-11-4-5-12-46(39)47)45-30-23-40(24-31-45)48-14-8-15-49-50-33-34-53-54(56(50)59-55(48)49)51-13-6-7-16-52(51)58-53/h36-56H,1-35H2
InChIKeyDGEXASLINNYPPY-UHFFFAOYSA-N
XLogP14.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.35
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
N-(4-cyclohexylcyclohexyl)-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-amine
CID 165016978
N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-amine
CID 165053116
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
N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-amine
CID 164984948
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)cyclohexyl]-4-cyclohexyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164987274
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165010268
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 164986984
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 164984947
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165042610
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165006459
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165026793

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (CID 164996344) is N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is C1CCC(C2CCC(N(C3CCC(C4CCC5C(CCC6CCCCC65)C4)CC3)C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6OC45)CC3)CC2)CC1.
What is the InChIKey of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is DGEXASLINNYPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H91NO2/c1-2-9-36(10-3-1)37-19-26-43(27-20-37)57(44-28-21-38(22-29-44)41-25-32-47-42(35-41)18-17-39-11-4-5-12-46(39)47)45-30-23-40(24-31-45)48-14-8-15-49-50-33-34-53-54(56(50)59-55(48)49)51-13-6-7-16-52(51)58-53/h36-56H,1-35H2.
What are the key properties of N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?
N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 810.35 g/mol, XLogP of 14.35, 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,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 164996344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).