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

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

1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (PubChem CID 155647265) has the molecular formula C38H62N2O4 and a molecular weight of 610.92 g/mol. Its IUPAC name is 1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea.

Molecular Properties

Compound Name	1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
PubChem CID	155647265
Molecular Formula	C38H62N2O4
Molecular Weight	610.92 g/mol
Exact Mass	610.47
IUPAC Name	1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea
SMILES	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCCC=O)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C38H62N2O4/c1-25-14-19-38(43-24-25)26(2)34-33(44-38)23-32-30-13-12-27-22-28(15-17-36(27,3)31(30)16-18-37(32,34)4)39-35(42)40(20-8-9-21-41)29-10-6-5-7-11-29/h21,25-34H,5-20,22-24H2,1-4H3,(H,39,42)/t25-,26-,27+,28+,30+,31-,32-,33-,34-,36-,37-,38+/m0/s1
InChIKey	LMWIDVKBKCCUHW-SNHSCRQHSA-N
XLogP	8.12
TPSA	67.87 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea (CID 155647265) is 1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[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-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea?

The canonical SMILES for 1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCCC=O)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is LMWIDVKBKCCUHW-SNHSCRQHSA-N. The full InChI is InChI=1S/C38H62N2O4/c1-25-14-19-38(43-24-25)26(2)34-33(44-38)23-32-30-13-12-27-22-28(15-17-36(27,3)31(30)16-18-37(32,34)4)39-35(42)40(20-8-9-21-41)29-10-6-5-7-11-29/h21,25-34H,5-20,22-24H2,1-4H3,(H,39,42)/t25-,26-,27+,28+,30+,31-,32-,33-,34-,36-,37-,38+/m0/s1.

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

1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea has a molecular weight of 610.92 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-(4-oxobutyl)-3-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]urea is sourced from PubChem (CID 155647265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).