benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate

C35H48N2O7 — CID 25024998

About benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate

benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate (PubChem CID 25024998) has the molecular formula C35H48N2O7 and a molecular weight of 608.78 g/mol. Its IUPAC name is benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 25024998
• Molecular Formula: C35H48N2O7
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.35
• IUPAC Name: benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate
• SMILES: C=C[C@@]1(C)CC(OC(=O)NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@H]1O
• InChI: InChI=1S/C35H48N2O7/c1-6-33(4)19-27(34(5)22(2)14-16-35(23(3)29(33)39)17-15-26(38)28(34)35)44-31(41)36-30(40)25-13-10-18-37(20-25)32(42)43-21-24-11-8-7-9-12-24/h6-9,11-12,22-23,25,27-29,39H,1,10,13-21H2,2-5H3,(H,36,40,41)/t22?,23?,25?,27?,28?,29-,33+,34?,35?/m1/s1
• InChIKey: XAVNHPQFCKEAGX-JKXOEXIYSA-N
• XLogP: 5.65
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate (CID 25024998) is benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate is C=C[C@@]1(C)CC(OC(=O)NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@H]1O.

What is the InChIKey of benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is XAVNHPQFCKEAGX-JKXOEXIYSA-N. The full InChI is InChI=1S/C35H48N2O7/c1-6-33(4)19-27(34(5)22(2)14-16-35(23(3)29(33)39)17-15-26(38)28(34)35)44-31(41)36-30(40)25-13-10-18-37(20-25)32(42)43-21-24-11-8-7-9-12-24/h6-9,11-12,22-23,25,27-29,39H,1,10,13-21H2,2-5H3,(H,36,40,41)/t22?,23?,25?,27?,28?,29-,33+,34?,35?/m1/s1.

What are the key properties of benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate?

benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(3R,4R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 25024998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).