[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate

C46H56O14 — CID 127040501

IUPAC[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@@H](OC(=O)c1ccccc1)CCCCC5O)O2
InChIInChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-27(5)48)45-34-37(42)58-46(59-42,60-45)32(49)19-13-12-18-31(55-39(50)28-14-8-6-9-15-28)20-25(3)33-26(4)36(56-40(51)29-16-10-7-11-17-29)44(53,35(33)45)41(52)43(23-47)38(34)57-43/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32?,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1
InChIKeyHOGRTBLSYYANLX-KQDNOCGVSA-N
MW832.94 g/mol
LogP3.87
Rot. Bonds8

About [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate

[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate (PubChem CID 127040501) has the molecular formula C46H56O14 and a molecular weight of 832.94 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate
PubChem CID127040501
Molecular FormulaC46H56O14
Molecular Weight832.94 g/mol
Exact Mass832.37
IUPAC Name[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@@H](OC(=O)c1ccccc1)CCCCC5O)O2
InChIInChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-27(5)48)45-34-37(42)58-46(59-42,60-45)32(49)19-13-12-18-31(55-39(50)28-14-8-6-9-15-28)20-25(3)33-26(4)36(56-40(51)29-16-10-7-11-17-29)44(53,35(33)45)41(52)43(23-47)38(34)57-43/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32?,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1
InChIKeyHOGRTBLSYYANLX-KQDNOCGVSA-N
XLogP3.87
TPSA200.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.94
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate?
The IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate (CID 127040501) is [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate.
What is the SMILES notation for [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate?
The canonical SMILES for [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate is C=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@@H](OC(=O)c1ccccc1)CCCCC5O)O2.
What is the InChIKey of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate?
The InChIKey is HOGRTBLSYYANLX-KQDNOCGVSA-N. The full InChI is InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-27(5)48)45-34-37(42)58-46(59-42,60-45)32(49)19-13-12-18-31(55-39(50)28-14-8-6-9-15-28)20-25(3)33-26(4)36(56-40(51)29-16-10-7-11-17-29)44(53,35(33)45)41(52)43(23-47)38(34)57-43/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32?,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate?
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate has a molecular weight of 832.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate is sourced from PubChem (CID 127040501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).