[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate

C27H39NO5 — CID 163004597

IUPAC[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate
SMILESCOc1cccc(OC)c1CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@H]2CCCN3CCC[C@@H]14
InChIInChI=1S/C27H39NO5/c1-17-15-19-20-7-5-13-28-14-6-8-21(27(20,28)16-17)26(25(19)30)33-24(29)12-11-18-22(31-2)9-4-10-23(18)32-3/h4,9-10,17,19-21,25-26,30H,5-8,11-16H2,1-3H3/t17-,19-,20-,21-,25+,26-,27-/m0/s1
InChIKeyPCJKAEVVAJPRDT-OIACPBLLSA-N
MW457.61 g/mol
LogP3.83
Rot. Bonds6

About [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate

[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate (PubChem CID 163004597) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate
PubChem CID163004597
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate
SMILESCOc1cccc(OC)c1CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@H]2CCCN3CCC[C@@H]14
InChIInChI=1S/C27H39NO5/c1-17-15-19-20-7-5-13-28-14-6-8-21(27(20,28)16-17)26(25(19)30)33-24(29)12-11-18-22(31-2)9-4-10-23(18)32-3/h4,9-10,17,19-21,25-26,30H,5-8,11-16H2,1-3H3/t17-,19-,20-,21-,25+,26-,27-/m0/s1
InChIKeyPCJKAEVVAJPRDT-OIACPBLLSA-N
XLogP3.83
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate?
The IUPAC name of [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate (CID 163004597) is [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate?
The canonical SMILES for [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate is COc1cccc(OC)c1CCC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@H]2CCCN3CCC[C@@H]14.
What is the InChIKey of [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate?
The InChIKey is PCJKAEVVAJPRDT-OIACPBLLSA-N. The full InChI is InChI=1S/C27H39NO5/c1-17-15-19-20-7-5-13-28-14-6-8-21(27(20,28)16-17)26(25(19)30)33-24(29)12-11-18-22(31-2)9-4-10-23(18)32-3/h4,9-10,17,19-21,25-26,30H,5-8,11-16H2,1-3H3/t17-,19-,20-,21-,25+,26-,27-/m0/s1.
What are the key properties of [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate?
[(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate has a molecular weight of 457.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,10R,11S,12R,13S,15S)-12-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(2,6-dimethoxyphenyl)propanoate is sourced from PubChem (CID 163004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).