1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea

C38H58N2O5S — CID 145089851

About 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea

1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea (PubChem CID 145089851) has the molecular formula C38H58N2O5S and a molecular weight of 654.96 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea
• PubChem CID: 145089851
• Molecular Formula: C38H58N2O5S
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.41
• IUPAC Name: 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea
• SMILES: CCC12C[C@]13C[C@H](O)CC[C@]3(C)[C@H]1CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)CC[C@H]3[C@@H]1[C@@H]2O
• InChI: InChI=1S/C38H58N2O5S/c1-5-37-23-38(37)21-27(41)17-20-36(38,4)31-18-19-35(3)29(15-16-30(35)32(31)33(37)42)24(2)22-39-34(43)40-46(44,45)28-13-11-26(12-14-28)25-9-7-6-8-10-25/h11-14,24-25,27,29-33,41-42H,5-10,15-23H2,1-4H3,(H2,39,40,43)/t24-,27-,29-,30+,31+,32+,33+,35-,36-,37?,38+/m1/s1
• InChIKey: YFLQWPGKBHBRGX-QUKNOCKMSA-N
• XLogP: 7.13
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea?

The IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea (CID 145089851) is 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea.

What is the SMILES notation for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea?

The canonical SMILES for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea is CCC12C[C@]13C[C@H](O)CC[C@]3(C)[C@H]1CC[C@]3(C)[C@@H]([C@H](C)CNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)CC[C@H]3[C@@H]1[C@@H]2O.

What is the InChIKey of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea?

The InChIKey is YFLQWPGKBHBRGX-QUKNOCKMSA-N. The full InChI is InChI=1S/C38H58N2O5S/c1-5-37-23-38(37)21-27(41)17-20-36(38,4)31-18-19-35(3)29(15-16-30(35)32(31)33(37)42)24(2)22-39-34(43)40-46(44,45)28-13-11-26(12-14-28)25-9-7-6-8-10-25/h11-14,24-25,27,29-33,41-42H,5-10,15-23H2,1-4H3,(H2,39,40,43)/t24-,27-,29-,30+,31+,32+,33+,35-,36-,37?,38+/m1/s1.

What are the key properties of 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea?

1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea has a molecular weight of 654.96 g/mol, XLogP of 7.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)sulfonyl-3-[(2S)-2-[(1S,2R,5R,7R,10S,11S,12S,15R,16R)-9-ethyl-5,10-dihydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadecanyl]propyl]urea is sourced from PubChem (CID 145089851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).