ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C27H43NO4 — CID 172939193

IUPACethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)CC3(CC[C@@H]21)C/C4=N\OCC1(C)COC1
InChIInChI=1S/C27H43NO4/c1-6-31-22(29)26(5)11-7-10-25(4)19(26)9-13-27-14-21(24(3,15-27)12-8-20(25)27)28-32-18-23(2)16-30-17-23/h19-20H,6-18H2,1-5H3/b28-21+/t19-,20-,24-,25+,26+,27?/m0/s1
InChIKeyMKKNODUCOLIUJT-MOYICIFBSA-N
MW445.64 g/mol
LogP5.76
Rot. Bonds5

About ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 172939193) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID172939193
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Nameethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)CC3(CC[C@@H]21)C/C4=N\OCC1(C)COC1
InChIInChI=1S/C27H43NO4/c1-6-31-22(29)26(5)11-7-10-25(4)19(26)9-13-27-14-21(24(3,15-27)12-8-20(25)27)28-32-18-23(2)16-30-17-23/h19-20H,6-18H2,1-5H3/b28-21+/t19-,20-,24-,25+,26+,27?/m0/s1
InChIKeyMKKNODUCOLIUJT-MOYICIFBSA-N
XLogP5.76
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 172939193) is ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)CC3(CC[C@@H]21)C/C4=N\OCC1(C)COC1.
What is the InChIKey of ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is MKKNODUCOLIUJT-MOYICIFBSA-N. The full InChI is InChI=1S/C27H43NO4/c1-6-31-22(29)26(5)11-7-10-25(4)19(26)9-13-27-14-21(24(3,15-27)12-8-20(25)27)28-32-18-23(2)16-30-17-23/h19-20H,6-18H2,1-5H3/b28-21+/t19-,20-,24-,25+,26+,27?/m0/s1.
What are the key properties of ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 445.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 172939193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).