tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate

C27H51NO6 — CID 135027715

About tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate

tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate (PubChem CID 135027715) has the molecular formula C27H51NO6 and a molecular weight of 485.71 g/mol. Its IUPAC name is tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate
• PubChem CID: 135027715
• Molecular Formula: C27H51NO6
• Molecular Weight: 485.71 g/mol
• Exact Mass: 485.37
• IUPAC Name: tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate
• SMILES: CCCCCCC(OC(=O)OC(C)(C)C)/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H51NO6/c1-12-13-14-15-16-21(32-25(31)34-27(9,10)11)19(4)17-20(5)23(29)22(18(2)3)28-24(30)33-26(6,7)8/h17-18,20-23,29H,12-16H2,1-11H3,(H,28,30)/b19-17+/t20-,21?,22+,23-/m1/s1
• InChIKey: MPZVSNRRLVQSLL-IGXHPSMPSA-N
• XLogP: 6.77
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.71
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate?

The IUPAC name of tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate (CID 135027715) is tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate.

What is the SMILES notation for tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate?

The canonical SMILES for tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate is CCCCCCC(OC(=O)OC(C)(C)C)/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate?

The InChIKey is MPZVSNRRLVQSLL-IGXHPSMPSA-N. The full InChI is InChI=1S/C27H51NO6/c1-12-13-14-15-16-21(32-25(31)34-27(9,10)11)19(4)17-20(5)23(29)22(18(2)3)28-24(30)33-26(6,7)8/h17-18,20-23,29H,12-16H2,1-11H3,(H,28,30)/b19-17+/t20-,21?,22+,23-/m1/s1.

What are the key properties of tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate?

tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate has a molecular weight of 485.71 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate is sourced from PubChem (CID 135027715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).