methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate

C43H67NO11 — CID 10930738

IUPACmethyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate
SMILESC=CCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@@H](c1ccccc1)C(CC)(CC)C(=O)OC
InChIInChI=1S/C43H67NO11/c1-17-25-44(32(27-23-21-20-22-24-27)43(18-2,19-3)38(49)50-16)33-31(55-37(48)42(13,14)15)30(54-36(47)41(10,11)12)29(53-35(46)40(7,8)9)28(52-33)26-51-34(45)39(4,5)6/h17,20-24,28-33H,1,18-19,25-26H2,2-16H3/t28-,29+,30+,31-,32+,33-/m1/s1
InChIKeyKQJKULAUTQLFBF-DPTXSGCRSA-N
MW774.00 g/mol
LogP7.38
Rot. Bonds14

About methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate

methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate (PubChem CID 10930738) has the molecular formula C43H67NO11 and a molecular weight of 774.00 g/mol. Its IUPAC name is methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate
PubChem CID10930738
Molecular FormulaC43H67NO11
Molecular Weight774.00 g/mol
Exact Mass773.47
IUPAC Namemethyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate
SMILESC=CCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@@H](c1ccccc1)C(CC)(CC)C(=O)OC
InChIInChI=1S/C43H67NO11/c1-17-25-44(32(27-23-21-20-22-24-27)43(18-2,19-3)38(49)50-16)33-31(55-37(48)42(13,14)15)30(54-36(47)41(10,11)12)29(53-35(46)40(7,8)9)28(52-33)26-51-34(45)39(4,5)6/h17,20-24,28-33H,1,18-19,25-26H2,2-16H3/t28-,29+,30+,31-,32+,33-/m1/s1
InChIKeyKQJKULAUTQLFBF-DPTXSGCRSA-N
XLogP7.38
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate (CID 10930738) is methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate is C=CCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@@H](c1ccccc1)C(CC)(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate?
The InChIKey is KQJKULAUTQLFBF-DPTXSGCRSA-N. The full InChI is InChI=1S/C43H67NO11/c1-17-25-44(32(27-23-21-20-22-24-27)43(18-2,19-3)38(49)50-16)33-31(55-37(48)42(13,14)15)30(54-36(47)41(10,11)12)29(53-35(46)40(7,8)9)28(52-33)26-51-34(45)39(4,5)6/h17,20-24,28-33H,1,18-19,25-26H2,2-16H3/t28-,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate?
methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate has a molecular weight of 774.00 g/mol, XLogP of 7.38, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[(S)-phenyl-[prop-2-enyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]methyl]butanoate is sourced from PubChem (CID 10930738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).