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

C33H54O4 — CID 99568611

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

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate (PubChem CID 99568611) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
• PubChem CID: 99568611
• Molecular Formula: C33H54O4
• Molecular Weight: 514.79 g/mol
• Exact Mass: 514.40
• IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
• SMILES: CC[C@@H](C)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1
• InChI: InChI=1S/C33H54O4/c1-7-20(2)16-29(34)36-24-11-13-31(5)23(17-24)8-9-25-26(31)12-14-32(6)27(25)18-28-30(32)22(4)33(37-28)15-10-21(3)19-35-33/h20-28,30H,7-19H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1
• InChIKey: GQYLFZJJGLYNRD-ARJHPPEOSA-N
• XLogP: 7.78
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.79
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate (CID 99568611) is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate.

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

The canonical SMILES for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate is CC[C@@H](C)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1.

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

The InChIKey is GQYLFZJJGLYNRD-ARJHPPEOSA-N. The full InChI is InChI=1S/C33H54O4/c1-7-20(2)16-29(34)36-24-11-13-31(5)23(17-24)8-9-25-26(31)12-14-32(6)27(25)18-28-30(32)22(4)33(37-28)15-10-21(3)19-35-33/h20-28,30H,7-19H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1.

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

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate has a molecular weight of 514.79 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 99568611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).