[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate

C46H56O12 — CID 155547076

IUPAC[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[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)/C=C/c1ccccc1)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C46H56O12/c1-26(2)42-23-31(24-53-40(50)30-18-12-8-13-19-30)45-35-38(42)56-46(57-42,58-45)32(48)20-14-6-5-9-15-27(3)34-28(4)37(54-33(49)22-21-29-16-10-7-11-17-29)44(52,36(34)45)41(51)43(25-47)39(35)55-43/h7-8,10-13,16-19,21-22,27-28,31-32,34-39,41,47-48,51-52H,1,5-6,9,14-15,20,23-25H2,2-4H3/b22-21+/t27-,28+,31+,32?,34+,35-,36-,37+,38-,39+,41-,42-,43+,44-,45-,46?/m1/s1
InChIKeyWYOAFTILQMAFAJ-SLCZZFBASA-N
MW800.94 g/mol
LogP4.73
Rot. Bonds8

About [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate

[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate (PubChem CID 155547076) has the molecular formula C46H56O12 and a molecular weight of 800.94 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate
PubChem CID155547076
Molecular FormulaC46H56O12
Molecular Weight800.94 g/mol
Exact Mass800.38
IUPAC Name[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[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)/C=C/c1ccccc1)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C46H56O12/c1-26(2)42-23-31(24-53-40(50)30-18-12-8-13-19-30)45-35-38(42)56-46(57-42,58-45)32(48)20-14-6-5-9-15-27(3)34-28(4)37(54-33(49)22-21-29-16-10-7-11-17-29)44(52,36(34)45)41(51)43(25-47)39(35)55-43/h7-8,10-13,16-19,21-22,27-28,31-32,34-39,41,47-48,51-52H,1,5-6,9,14-15,20,23-25H2,2-4H3/b22-21+/t27-,28+,31+,32?,34+,35-,36-,37+,38-,39+,41-,42-,43+,44-,45-,46?/m1/s1
InChIKeyWYOAFTILQMAFAJ-SLCZZFBASA-N
XLogP4.73
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.94
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-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-2-yl]methyl benzoate
CID 3085204
[(1R,2S,4R,5R,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-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-12-yl] naphthalene-2-carboxylate
CID 155924034
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-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-2-yl]methyl benzoate
CID 127039695
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-9-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-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-2-yl]methyl benzoate
CID 155565766
4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-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-9-yl]methoxy]-4-oxobutanoic acid
CID 155528175
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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-12-yl] benzoate
CID 10349330
4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-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-9-yl]methoxy]-3,3-dimethyl-4-oxobutanoic acid
CID 155566750
[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate
CID 90857381
(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(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]heptacosane-10,11,12,22-tetrol
CID 155528169
[3,10,11-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-12-yl] benzoate
CID 162943830
22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol
CID 163094602
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate?
The IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate (CID 155547076) is [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate is C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[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)/C=C/c1ccccc1)[C@H](C)CCCCCCC5O)O2.
What is the InChIKey of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate?
The InChIKey is WYOAFTILQMAFAJ-SLCZZFBASA-N. The full InChI is InChI=1S/C46H56O12/c1-26(2)42-23-31(24-53-40(50)30-18-12-8-13-19-30)45-35-38(42)56-46(57-42,58-45)32(48)20-14-6-5-9-15-27(3)34-28(4)37(54-33(49)22-21-29-16-10-7-11-17-29)44(52,36(34)45)41(51)43(25-47)39(35)55-43/h7-8,10-13,16-19,21-22,27-28,31-32,34-39,41,47-48,51-52H,1,5-6,9,14-15,20,23-25H2,2-4H3/b22-21+/t27-,28+,31+,32?,34+,35-,36-,37+,38-,39+,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,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate?
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate has a molecular weight of 800.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 12 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,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate is sourced from PubChem (CID 155547076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).