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

C33H55NO4 — CID 10119246

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

[(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate (PubChem CID 10119246) has the molecular formula C33H55NO4 and a molecular weight of 529.81 g/mol. Its IUPAC name is [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate
• PubChem CID: 10119246
• Molecular Formula: C33H55NO4
• Molecular Weight: 529.81 g/mol
• Exact Mass: 529.41
• IUPAC Name: [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate
• SMILES: CCC(C)C(N)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC3O[C@]4(CC[C@@H](C)CO4)C(C)C32)C1
• InChI: InChI=1S/C33H55NO4/c1-7-20(3)29(34)30(35)37-23-11-13-31(5)22(16-23)8-9-24-25(31)12-14-32(6)26(24)17-27-28(32)21(4)33(38-27)15-10-19(2)18-36-33/h19-29H,7-18,34H2,1-6H3/t19-,20?,21?,22?,23+,24?,25?,26?,27?,28?,29?,31+,32+,33-/m1/s1
• InChIKey: GUFHFZAIHNPENQ-HFTWJFDUSA-N
• XLogP: 6.72
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate (CID 10119246) is [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate.

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

The canonical SMILES for [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate is CCC(C)C(N)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC3O[C@]4(CC[C@@H](C)CO4)C(C)C32)C1.

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

The InChIKey is GUFHFZAIHNPENQ-HFTWJFDUSA-N. The full InChI is InChI=1S/C33H55NO4/c1-7-20(3)29(34)30(35)37-23-11-13-31(5)22(16-23)8-9-24-25(31)12-14-32(6)26(24)17-27-28(32)21(4)33(38-27)15-10-19(2)18-36-33/h19-29H,7-18,34H2,1-6H3/t19-,20?,21?,22?,23+,24?,25?,26?,27?,28?,29?,31+,32+,33-/m1/s1.

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

[(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate has a molecular weight of 529.81 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate is sourced from PubChem (CID 10119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).