ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate

C44H69NO11 — CID 10930769

IUPACethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1([C@H](c2ccccc2)N(CC)[C@@H]2O[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]2OC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C44H69NO11/c1-15-45(33(28-23-19-17-20-24-28)44(39(50)51-16-2)25-21-18-22-26-44)34-32(56-38(49)43(12,13)14)31(55-37(48)42(9,10)11)30(54-36(47)41(6,7)8)29(53-34)27-52-35(46)40(3,4)5/h17,19-20,23-24,29-34H,15-16,18,21-22,25-27H2,1-14H3/t29-,30+,31+,32-,33+,34-/m1/s1
InChIKeyBLVYTFHEQXYMLU-FXWXKKRFSA-N
MW788.03 g/mol
LogP7.75
Rot. Bonds12

About ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate

ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate (PubChem CID 10930769) has the molecular formula C44H69NO11 and a molecular weight of 788.03 g/mol. Its IUPAC name is ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate
PubChem CID10930769
Molecular FormulaC44H69NO11
Molecular Weight788.03 g/mol
Exact Mass787.49
IUPAC Nameethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1([C@H](c2ccccc2)N(CC)[C@@H]2O[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]2OC(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C44H69NO11/c1-15-45(33(28-23-19-17-20-24-28)44(39(50)51-16-2)25-21-18-22-26-44)34-32(56-38(49)43(12,13)14)31(55-37(48)42(9,10)11)30(54-36(47)41(6,7)8)29(53-34)27-52-35(46)40(3,4)5/h17,19-20,23-24,29-34H,15-16,18,21-22,25-27H2,1-14H3/t29-,30+,31+,32-,33+,34-/m1/s1
InChIKeyBLVYTFHEQXYMLU-FXWXKKRFSA-N
XLogP7.75
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.03
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate (CID 10930769) is ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate is CCOC(=O)C1([C@H](c2ccccc2)N(CC)[C@@H]2O[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]2OC(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate?
The InChIKey is BLVYTFHEQXYMLU-FXWXKKRFSA-N. The full InChI is InChI=1S/C44H69NO11/c1-15-45(33(28-23-19-17-20-24-28)44(39(50)51-16-2)25-21-18-22-26-44)34-32(56-38(49)43(12,13)14)31(55-37(48)42(9,10)11)30(54-36(47)41(6,7)8)29(53-34)27-52-35(46)40(3,4)5/h17,19-20,23-24,29-34H,15-16,18,21-22,25-27H2,1-14H3/t29-,30+,31+,32-,33+,34-/m1/s1.
What are the key properties of ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate?
ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate has a molecular weight of 788.03 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(S)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10930769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).