methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate

C23H37NO6 — CID 90655428

IUPACmethyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
SMILESCC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@]13O
InChIInChI=1S/C23H37NO6/c1-5-16-18(12-14(2)20(25)28-4)30-23-10-8-17(19-13-15(3)21(26)29-19)24(23)11-7-6-9-22(16,23)27/h14-19,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyQQZUFGGTELUCTG-OENGMGLDSA-N
MW423.55 g/mol
LogP2.64
Rot. Bonds5

About methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate

methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate (PubChem CID 90655428) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
PubChem CID90655428
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Namemethyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate
SMILESCC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@]13O
InChIInChI=1S/C23H37NO6/c1-5-16-18(12-14(2)20(25)28-4)30-23-10-8-17(19-13-15(3)21(26)29-19)24(23)11-7-6-9-22(16,23)27/h14-19,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyQQZUFGGTELUCTG-OENGMGLDSA-N
XLogP2.64
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate (CID 90655428) is methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate is CC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@]13O.
What is the InChIKey of methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
The InChIKey is QQZUFGGTELUCTG-OENGMGLDSA-N. The full InChI is InChI=1S/C23H37NO6/c1-5-16-18(12-14(2)20(25)28-4)30-23-10-8-17(19-13-15(3)21(26)29-19)24(23)11-7-6-9-22(16,23)27/h14-19,27H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate?
methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate has a molecular weight of 423.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S,3S,4S,5S,11S)-4-ethyl-5-hydroxy-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2-oxa-10-azatricyclo[8.3.0.01,5]tridecan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 90655428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).