methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate

C25H41NO4Si — CID 24751524

IUPACmethyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate
SMILESCOC(=O)N1C[C@]2(C)CCC[C@@]3(CO[Si](C)(C)C(C)(C)C)[C@@H]4CCC(=O)C=C4C[C@H]1[C@H]23
InChIInChI=1S/C25H41NO4Si/c1-23(2,3)31(6,7)30-16-25-12-8-11-24(4)15-26(22(28)29-5)20(21(24)25)14-17-13-18(27)9-10-19(17)25/h13,19-21H,8-12,14-16H2,1-7H3/t19-,20+,21-,24+,25-/m1/s1
InChIKeyVHFIVHFILUYVRL-DCDJFBNSSA-N
MW447.69 g/mol
LogP5.56
Rot. Bonds3

About methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate

methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate (PubChem CID 24751524) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate
PubChem CID24751524
Molecular FormulaC25H41NO4Si
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Namemethyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate
SMILESCOC(=O)N1C[C@]2(C)CCC[C@@]3(CO[Si](C)(C)C(C)(C)C)[C@@H]4CCC(=O)C=C4C[C@H]1[C@H]23
InChIInChI=1S/C25H41NO4Si/c1-23(2,3)31(6,7)30-16-25-12-8-11-24(4)15-26(22(28)29-5)20(21(24)25)14-17-13-18(27)9-10-19(17)25/h13,19-21H,8-12,14-16H2,1-7H3/t19-,20+,21-,24+,25-/m1/s1
InChIKeyVHFIVHFILUYVRL-DCDJFBNSSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate?
The IUPAC name of methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate (CID 24751524) is methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate.
What is the SMILES notation for methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate?
The canonical SMILES for methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate is COC(=O)N1C[C@]2(C)CCC[C@@]3(CO[Si](C)(C)C(C)(C)C)[C@@H]4CCC(=O)C=C4C[C@H]1[C@H]23.
What is the InChIKey of methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate?
The InChIKey is VHFIVHFILUYVRL-DCDJFBNSSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-23(2,3)31(6,7)30-16-25-12-8-11-24(4)15-26(22(28)29-5)20(21(24)25)14-17-13-18(27)9-10-19(17)25/h13,19-21H,8-12,14-16H2,1-7H3/t19-,20+,21-,24+,25-/m1/s1.
What are the key properties of methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate?
methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate has a molecular weight of 447.69 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,9S,12R,16R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methyl-5-oxo-10-azatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-10-carboxylate is sourced from PubChem (CID 24751524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).