2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone

C35H43N3O4S — CID 75304688

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone (PubChem CID 75304688) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
• PubChem CID: 75304688
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
• SMILES: CC12Cc3cnn(C4CCCCC4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C35H43N3O4S/c1-33-17-21-19-36-38(23-8-4-3-5-9-23)27(21)16-22(33)12-13-24-25-14-15-35(41,34(25,2)18-28(39)31(24)33)30(40)20-43-32-37-26-10-6-7-11-29(26)42-32/h6-7,10-11,16,19,23-25,28,31,39,41H,3-5,8-9,12-15,17-18,20H2,1-2H3
• InChIKey: TUMWBNHDZBZMKU-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone (CID 75304688) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone is CC12Cc3cnn(C4CCCCC4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CSc1nc2ccccc2o1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The InChIKey is TUMWBNHDZBZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-33-17-21-19-36-38(23-8-4-3-5-9-23)27(21)16-22(33)12-13-24-25-14-15-35(41,34(25,2)18-28(39)31(24)33)30(40)20-43-32-37-26-10-6-7-11-29(26)42-32/h6-7,10-11,16,19,23-25,28,31,39,41H,3-5,8-9,12-15,17-18,20H2,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone has a molecular weight of 601.81 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone is sourced from PubChem (CID 75304688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).