9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C36H57NOS — CID 165102023

About 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 165102023) has the molecular formula C36H57NOS and a molecular weight of 551.93 g/mol. Its IUPAC name is 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

• Compound Name: 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• PubChem CID: 165102023
• Molecular Formula: C36H57NOS
• Molecular Weight: 551.93 g/mol
• Exact Mass: 551.42
• IUPAC Name: 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• SMILES: C1CCC(N2C3CCCCC3C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6SC45)CC32)CC1
• InChI: InChI=1S/C36H57NOS/c1-2-9-23(10-3-1)37-30-15-6-4-11-25(30)26-18-17-22(21-31(26)37)24-13-8-14-27-28-19-20-33-34(36(28)39-35(24)27)29-12-5-7-16-32(29)38-33/h22-36H,1-21H2
• InChIKey: UNTFHEGHEPDQOF-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 165102023) is 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

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

The canonical SMILES for 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(N2C3CCCCC3C3CCC(C4CCCC5C6CCC7OC8CCCCC8C7C6SC45)CC32)CC1.

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

The InChIKey is UNTFHEGHEPDQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NOS/c1-2-9-23(10-3-1)37-30-15-6-4-11-25(30)26-18-17-22(21-31(26)37)24-13-8-14-27-28-19-20-33-34(36(28)39-35(24)27)29-12-5-7-16-32(29)38-33/h22-36H,1-21H2.

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

9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 551.93 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexyl-2-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 165102023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).