tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate

C48H80N2O9 — CID 143876839

IUPACtert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate
SMILESCC(C)(C)OC(N)=O.CCC1C(C)CC(O)C2(C)C(=O)C(C)C3=C(C)CCC(N=O)(CC12)C3(C)C.CCCCCCCCCC(=O)O.COC(=O)CCc1ccccc1
InChIInChI=1S/C23H37NO3.C10H12O2.C10H20O2.C5H11NO2/c1-8-16-14(3)11-18(25)22(7)17(16)12-23(24-27)10-9-13(2)19(21(23,5)6)15(4)20(22)26;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3)8-4(6)7/h14-18,25H,8-12H2,1-7H3;2-6H,7-8H2,1H3;2-9H2,1H3,(H,11,12);1-3H3,(H2,6,7)
InChIKeyYXANKWXSZRPRLK-UHFFFAOYSA-N
MW829.17 g/mol
LogP11.17
Rot. Bonds13

About tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate

tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate (PubChem CID 143876839) has the molecular formula C48H80N2O9 and a molecular weight of 829.17 g/mol. Its IUPAC name is tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate
PubChem CID143876839
Molecular FormulaC48H80N2O9
Molecular Weight829.17 g/mol
Exact Mass828.59
IUPAC Nametert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate
SMILESCC(C)(C)OC(N)=O.CCC1C(C)CC(O)C2(C)C(=O)C(C)C3=C(C)CCC(N=O)(CC12)C3(C)C.CCCCCCCCCC(=O)O.COC(=O)CCc1ccccc1
InChIInChI=1S/C23H37NO3.C10H12O2.C10H20O2.C5H11NO2/c1-8-16-14(3)11-18(25)22(7)17(16)12-23(24-27)10-9-13(2)19(21(23,5)6)15(4)20(22)26;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3)8-4(6)7/h14-18,25H,8-12H2,1-7H3;2-6H,7-8H2,1H3;2-9H2,1H3,(H,11,12);1-3H3,(H2,6,7)
InChIKeyYXANKWXSZRPRLK-UHFFFAOYSA-N
XLogP11.17
TPSA182.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.17
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate?
The IUPAC name of tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate (CID 143876839) is tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate.
What is the SMILES notation for tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate?
The canonical SMILES for tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate is CC(C)(C)OC(N)=O.CCC1C(C)CC(O)C2(C)C(=O)C(C)C3=C(C)CCC(N=O)(CC12)C3(C)C.CCCCCCCCCC(=O)O.COC(=O)CCc1ccccc1.
What is the InChIKey of tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate?
The InChIKey is YXANKWXSZRPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3.C10H12O2.C10H20O2.C5H11NO2/c1-8-16-14(3)11-18(25)22(7)17(16)12-23(24-27)10-9-13(2)19(21(23,5)6)15(4)20(22)26;1-12-10(11)8-7-9-5-3-2-4-6-9;1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3)8-4(6)7/h14-18,25H,8-12H2,1-7H3;2-6H,7-8H2,1H3;2-9H2,1H3,(H,11,12);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate?
tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate has a molecular weight of 829.17 g/mol, XLogP of 11.17, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate is sourced from PubChem (CID 143876839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).