1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

C33H54N2O3 — CID 146239805

About 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea

1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (PubChem CID 146239805) has the molecular formula C33H54N2O3 and a molecular weight of 526.81 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• PubChem CID: 146239805
• Molecular Formula: C33H54N2O3
• Molecular Weight: 526.81 g/mol
• Exact Mass: 526.41
• IUPAC Name: 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
• SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)NC6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2
• InChI: InChI=1S/C33H54N2O3/c1-21-29-28(38-33(21)15-7-8-18-37-33)20-27-25-12-11-22-19-24(35-30(36)34-23-9-5-4-6-10-23)13-16-31(22,2)26(25)14-17-32(27,29)3/h21-29H,4-20H2,1-3H3,(H2,34,35,36)/t21-,22+,24-,25+,26-,27-,28-,29-,31-,32-,33+/m0/s1
• InChIKey: BUPCUJMGYAJBGM-CXCDPUEMSA-N
• XLogP: 7.19
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (CID 146239805) is 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)NC6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CCCCO2.

What is the InChIKey of 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The InChIKey is BUPCUJMGYAJBGM-CXCDPUEMSA-N. The full InChI is InChI=1S/C33H54N2O3/c1-21-29-28(38-33(21)15-7-8-18-37-33)20-27-25-12-11-22-19-24(35-30(36)34-23-9-5-4-6-10-23)13-16-31(22,2)26(25)14-17-32(27,29)3/h21-29H,4-20H2,1-3H3,(H2,34,35,36)/t21-,22+,24-,25+,26-,27-,28-,29-,31-,32-,33+/m0/s1.

What are the key properties of 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea has a molecular weight of 526.81 g/mol, XLogP of 7.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is sourced from PubChem (CID 146239805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).