[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate

C46H54O13 — CID 162881383

IUPAC[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate
SMILESC[C@@H]1[C@@H]2O[C@]3(c4ccccc4)O[C@@H]4[C@@H]5[C@@H]6O[C@]6(C)[C@H](O)[C@]6(O)[C@@H](OC(=O)/C=C/[C@H]7O[C@H]7[C@@H](OC(=O)c7ccccc7)C7CCC(CC7)C[C@](C)(O)[C@]42O)[C@@H](C)C[C@@H]6[C@@]51O3
InChIInChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19+/t23-,24+,25?,26?,29+,30-,32-,33-,34+,35-,36-,37-,38+,40-,41-,42-,43+,44+,45+,46+/m0/s1
InChIKeyGBKHBDSGKZALFY-FKAVQYHFSA-N
MW814.93 g/mol
LogP3.69
Rot. Bonds3

About [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate

[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate (PubChem CID 162881383) has the molecular formula C46H54O13 and a molecular weight of 814.93 g/mol. Its IUPAC name is [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate
PubChem CID162881383
Molecular FormulaC46H54O13
Molecular Weight814.93 g/mol
Exact Mass814.36
IUPAC Name[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate
SMILESC[C@@H]1[C@@H]2O[C@]3(c4ccccc4)O[C@@H]4[C@@H]5[C@@H]6O[C@]6(C)[C@H](O)[C@]6(O)[C@@H](OC(=O)/C=C/[C@H]7O[C@H]7[C@@H](OC(=O)c7ccccc7)C7CCC(CC7)C[C@](C)(O)[C@]42O)[C@@H](C)C[C@@H]6[C@@]51O3
InChIInChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19+/t23-,24+,25?,26?,29+,30-,32-,33-,34+,35-,36-,37-,38+,40-,41-,42-,43+,44+,45+,46+/m0/s1
InChIKeyGBKHBDSGKZALFY-FKAVQYHFSA-N
XLogP3.69
TPSA186.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate with MolForge

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Related Compounds

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CID 162822791
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[(1R,4S,5S,6R,7S,8R,10S,12R,16R,18R)-5,6,7-trihydroxy-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-8-yl]methyl benzoate
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[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (E)-3-phenylprop-2-enoate
CID 56958439
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[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
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CID 162962333
[(1R,2R,4S,5S,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-5-yl] (2E,4E,6E)-deca-2,4,6-trienoate
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CID 46854800

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate?
The IUPAC name of [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate (CID 162881383) is [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate?
The canonical SMILES for [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate is C[C@@H]1[C@@H]2O[C@]3(c4ccccc4)O[C@@H]4[C@@H]5[C@@H]6O[C@]6(C)[C@H](O)[C@]6(O)[C@@H](OC(=O)/C=C/[C@H]7O[C@H]7[C@@H](OC(=O)c7ccccc7)C7CCC(CC7)C[C@](C)(O)[C@]42O)[C@@H](C)C[C@@H]6[C@@]51O3.
What is the InChIKey of [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate?
The InChIKey is GBKHBDSGKZALFY-FKAVQYHFSA-N. The full InChI is InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19+/t23-,24+,25?,26?,29+,30-,32-,33-,34+,35-,36-,37-,38+,40-,41-,42-,43+,44+,45+,46+/m0/s1.
What are the key properties of [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate?
[(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate has a molecular weight of 814.93 g/mol, XLogP of 3.69, 3 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6E,10R,11R,13R,14R,15S,16R,18S,19S,20R,21R,22S,24S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate is sourced from PubChem (CID 162881383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).