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

C36H55NO6 — CID 164618398

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

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate (PubChem CID 164618398) has the molecular formula C36H55NO6 and a molecular weight of 597.84 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate
• PubChem CID: 164618398
• Molecular Formula: C36H55NO6
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.40
• IUPAC Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCCC(=O)N6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C36H55NO6/c1-23-10-15-36(41-22-23)24(2)33-30(43-36)21-29-27-9-8-25-20-26(11-13-34(25,3)28(27)12-14-35(29,33)4)42-32(39)7-5-6-31(38)37-16-18-40-19-17-37/h8,23-24,26-30,33H,5-7,9-22H2,1-4H3/t23-,24+,26+,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1
• InChIKey: HRJBMYSTDWXZKB-KFRGYXKZSA-N
• XLogP: 6.29
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate (CID 164618398) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate.

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

The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCCC(=O)N6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is HRJBMYSTDWXZKB-KFRGYXKZSA-N. The full InChI is InChI=1S/C36H55NO6/c1-23-10-15-36(41-22-23)24(2)33-30(43-36)21-29-27-9-8-25-20-26(11-13-34(25,3)28(27)12-14-35(29,33)4)42-32(39)7-5-6-31(38)37-16-18-40-19-17-37/h8,23-24,26-30,33H,5-7,9-22H2,1-4H3/t23-,24+,26+,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1.

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

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate has a molecular weight of 597.84 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 5-morpholin-4-yl-5-oxopentanoate is sourced from PubChem (CID 164618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).