N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine

C52H83NOS2 — CID 165085568

About N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine (PubChem CID 165085568) has the molecular formula C52H83NOS2 and a molecular weight of 802.38 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine
• PubChem CID: 165085568
• Molecular Formula: C52H83NOS2
• Molecular Weight: 802.38 g/mol
• Exact Mass: 801.59
• IUPAC Name: N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine
• SMILES: C1CCC2C(C1)CCCC2C1CCC(N(C2CCCC(C3CCCC4C5CCC6OC7CCCCC7C6C5SC34)C2)C2CCCC3C4CCCCC4SC32)CC1
• InChI: InChI=1S/C52H83NOS2/c1-2-15-37-32(11-1)12-8-18-38(37)33-25-27-35(28-26-33)53(45-22-10-21-41-40-16-4-6-24-48(40)55-51(41)45)36-14-7-13-34(31-36)39-19-9-20-42-43-29-30-47-49(52(43)56-50(39)42)44-17-3-5-23-46(44)54-47/h32-52H,1-31H2
• InChIKey: YWNYIMWOESBBLX-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.38
LogP ≤ 5	13.74
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-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine?

The IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine (CID 165085568) is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine.

What is the SMILES notation for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine?

The canonical SMILES for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine is C1CCC2C(C1)CCCC2C1CCC(N(C2CCCC(C3CCCC4C5CCC6OC7CCCCC7C6C5SC34)C2)C2CCCC3C4CCCCC4SC32)CC1.

What is the InChIKey of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine?

The InChIKey is YWNYIMWOESBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83NOS2/c1-2-15-37-32(11-1)12-8-18-38(37)33-25-27-35(28-26-33)53(45-22-10-21-41-40-16-4-6-24-48(40)55-51(41)45)36-14-7-13-34(31-36)39-19-9-20-42-43-29-30-47-49(52(43)56-50(39)42)44-17-3-5-23-46(44)54-47/h32-52H,1-31H2.

What are the key properties of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine?

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine has a molecular weight of 802.38 g/mol, XLogP of 13.74, 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-1-yl)cyclohexyl]-N-[3-(9-oxa-20-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-dodecahydrodibenzothiophen-4-amine is sourced from PubChem (CID 165085568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).