[(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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate

C35H51NO5 — CID 164628128

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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate

[(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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 164628128) has the molecular formula C35H51NO5 and a molecular weight of 565.80 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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate.

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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
• PubChem CID: 164628128
• Molecular Formula: C35H51NO5
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.38
• 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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)/C=C\C(=O)N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C35H51NO5/c1-22-11-16-35(39-21-22)23(2)32-29(41-35)20-28-26-8-7-24-19-25(12-14-33(24,3)27(26)13-15-34(28,32)4)40-31(38)10-9-30(37)36-17-5-6-18-36/h7,9-10,22-23,25-29,32H,5-6,8,11-21H2,1-4H3/b10-9-/t22-,23+,25+,26-,27+,28+,29+,32+,33+,34+,35-/m1/s1
• InChIKey: ADQJUMYCDUWRLJ-PXNXUYIHSA-N
• XLogP: 6.44
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?

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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate (CID 164628128) 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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate.

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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?

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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)/C=C\C(=O)N6CCCC6)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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?

The InChIKey is ADQJUMYCDUWRLJ-PXNXUYIHSA-N. The full InChI is InChI=1S/C35H51NO5/c1-22-11-16-35(39-21-22)23(2)32-29(41-35)20-28-26-8-7-24-19-25(12-14-33(24,3)27(26)13-15-34(28,32)4)40-31(38)10-9-30(37)36-17-5-6-18-36/h7,9-10,22-23,25-29,32H,5-6,8,11-21H2,1-4H3/b10-9-/t22-,23+,25+,26-,27+,28+,29+,32+,33+,34+,35-/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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate?

[(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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 565.80 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 164628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).