10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine

C36H57NOS2 — CID 165024480

About 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine

10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine (PubChem CID 165024480) has the molecular formula C36H57NOS2 and a molecular weight of 583.99 g/mol. Its IUPAC name is 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine.

Molecular Properties

• Compound Name: 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
• PubChem CID: 165024480
• Molecular Formula: C36H57NOS2
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.39
• IUPAC Name: 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
• SMILES: C1CCC2C(C1)OC1CCCCC1N2C1CCC(C2CCCC3C4CCC5SC6CCCCC6C5C4SC23)CC1
• InChI: InChI=1S/C36H57NOS2/c1-6-15-32-27(8-1)34-33(39-32)21-20-26-25-10-7-9-24(35(25)40-36(26)34)22-16-18-23(19-17-22)37-28-11-2-4-13-30(28)38-31-14-5-3-12-29(31)37/h22-36H,1-21H2
• InChIKey: KRRANCNUAKWWSU-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The IUPAC name of 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine (CID 165024480) is 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine.

What is the SMILES notation for 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The canonical SMILES for 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine is C1CCC2C(C1)OC1CCCCC1N2C1CCC(C2CCCC3C4CCC5SC6CCCCC6C5C4SC23)CC1.

What is the InChIKey of 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The InChIKey is KRRANCNUAKWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NOS2/c1-6-15-32-27(8-1)34-33(39-32)21-20-26-25-10-7-9-24(35(25)40-36(26)34)22-16-18-23(19-17-22)37-28-11-2-4-13-30(28)38-31-14-5-3-12-29(31)37/h22-36H,1-21H2.

What are the key properties of 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine has a molecular weight of 583.99 g/mol, XLogP of 9.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine is sourced from PubChem (CID 165024480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).