ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate

C41H52N4O11 — CID 123479935

IUPACethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)C(=C1C=C(C=CC2C3Cn4ccnc4N=C3CC3[C@]2(C)CC[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@]3(C)CO)C(=O)O1)c1ccc(N(C)C)cc1
InChIInChI=1S/C41H52N4O11/c1-6-53-37(52)32(22-7-10-24(11-8-22)44(4)5)28-17-23(36(51)54-28)9-12-26-25-19-45-16-15-42-39(45)43-27(25)18-30-40(26,2)14-13-31(41(30,3)21-47)56-38-35(50)34(49)33(48)29(20-46)55-38/h7-12,15-17,25-26,29-31,33-35,38,46-50H,6,13-14,18-21H2,1-5H3/t25?,26?,29?,30?,31-,33?,34?,35?,38?,40-,41+/m1/s1
InChIKeyUUXLHPHAUXILSI-WXWDHOHASA-N
MW776.88 g/mol
LogP2.29
Rot. Bonds10

About ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate

ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate (PubChem CID 123479935) has the molecular formula C41H52N4O11 and a molecular weight of 776.88 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate
PubChem CID123479935
Molecular FormulaC41H52N4O11
Molecular Weight776.88 g/mol
Exact Mass776.36
IUPAC Nameethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)C(=C1C=C(C=CC2C3Cn4ccnc4N=C3CC3[C@]2(C)CC[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@]3(C)CO)C(=O)O1)c1ccc(N(C)C)cc1
InChIInChI=1S/C41H52N4O11/c1-6-53-37(52)32(22-7-10-24(11-8-22)44(4)5)28-17-23(36(51)54-28)9-12-26-25-19-45-16-15-42-39(45)43-27(25)18-30-40(26,2)14-13-31(41(30,3)21-47)56-38-35(50)34(49)33(48)29(20-46)55-38/h7-12,15-17,25-26,29-31,33-35,38,46-50H,6,13-14,18-21H2,1-5H3/t25?,26?,29?,30?,31-,33?,34?,35?,38?,40-,41+/m1/s1
InChIKeyUUXLHPHAUXILSI-WXWDHOHASA-N
XLogP2.29
TPSA205.63 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate?
The IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate (CID 123479935) is ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate is CCOC(=O)C(=C1C=C(C=CC2C3Cn4ccnc4N=C3CC3[C@]2(C)CC[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@]3(C)CO)C(=O)O1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate?
The InChIKey is UUXLHPHAUXILSI-WXWDHOHASA-N. The full InChI is InChI=1S/C41H52N4O11/c1-6-53-37(52)32(22-7-10-24(11-8-22)44(4)5)28-17-23(36(51)54-28)9-12-26-25-19-45-16-15-42-39(45)43-27(25)18-30-40(26,2)14-13-31(41(30,3)21-47)56-38-35(50)34(49)33(48)29(20-46)55-38/h7-12,15-17,25-26,29-31,33-35,38,46-50H,6,13-14,18-21H2,1-5H3/t25?,26?,29?,30?,31-,33?,34?,35?,38?,40-,41+/m1/s1.
What are the key properties of ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate?
ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate has a molecular weight of 776.88 g/mol, XLogP of 2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)phenyl]-2-[4-[2-[(3R,6R,7R)-7-(hydroxymethyl)-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 123479935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).