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

C34H55NO5 — CID 176807195

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

tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate (PubChem CID 176807195) has the molecular formula C34H55NO5 and a molecular weight of 557.82 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate
• PubChem CID: 176807195
• Molecular Formula: C34H55NO5
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.41
• IUPAC Name: tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate
• SMILES: CC1C2C(CC3C4CC[C@@H]5CC(NC(=O)CC(=O)OC(C)(C)C)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@H](C)CO2
• InChI: InChI=1S/C34H55NO5/c1-20-10-15-34(38-19-20)21(2)30-27(39-34)17-26-24-9-8-22-16-23(35-28(36)18-29(37)40-31(3,4)5)11-13-32(22,6)25(24)12-14-33(26,30)7/h20-27,30H,8-19H2,1-7H3,(H,35,36)/t20-,21?,22+,23?,24?,25?,26?,27?,30?,32-,33-,34+/m0/s1
• InChIKey: MVGDKRSFKONHAX-SKBXDDNLSA-N
• XLogP: 6.65
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate (CID 176807195) is tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate.

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

The canonical SMILES for tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate is CC1C2C(CC3C4CC[C@@H]5CC(NC(=O)CC(=O)OC(C)(C)C)CC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@H](C)CO2.

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

The InChIKey is MVGDKRSFKONHAX-SKBXDDNLSA-N. The full InChI is InChI=1S/C34H55NO5/c1-20-10-15-34(38-19-20)21(2)30-27(39-34)17-26-24-9-8-22-16-23(35-28(36)18-29(37)40-31(3,4)5)11-13-32(22,6)25(24)12-14-33(26,30)7/h20-27,30H,8-19H2,1-7H3,(H,35,36)/t20-,21?,22+,23?,24?,25?,26?,27?,30?,32-,33-,34+/m0/s1.

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

tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate has a molecular weight of 557.82 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-oxo-3-[[(5'S,6R,7S,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]amino]propanoate is sourced from PubChem (CID 176807195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).