[(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

C46H56O13 — CID 155565766

About [(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

[(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 (PubChem CID 155565766) has the molecular formula C46H56O13 and a molecular weight of 816.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 155565766
• Molecular Formula: C46H56O13
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.37
• IUPAC Name: [(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
• SMILES: C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(C)=O)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)CCCCCCC5O)O2
• InChI: InChI=1S/C46H56O13/c1-25(2)42-22-31(23-53-39(49)29-17-11-8-12-18-29)45-34-37(42)57-46(58-42,59-45)32(48)21-15-7-6-10-16-26(3)33-27(4)36(55-40(50)30-19-13-9-14-20-30)44(52,35(33)45)41(51)43(38(34)56-43)24-54-28(5)47/h8-9,11-14,17-20,26-27,31-38,41,48,51-52H,1,6-7,10,15-16,21-24H2,2-5H3/t26-,27+,31+,32?,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1
• InChIKey: WBUATLSPLZBVGM-MHOVLOAMSA-N
• XLogP: 4.90
• TPSA: 179.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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(COC(C)=O)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)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)-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?

The InChIKey is WBUATLSPLZBVGM-MHOVLOAMSA-N. The full InChI is InChI=1S/C46H56O13/c1-25(2)42-22-31(23-53-39(49)29-17-11-8-12-18-29)45-34-37(42)57-46(58-42,59-45)32(48)21-15-7-6-10-16-26(3)33-27(4)36(55-40(50)30-19-13-9-14-20-30)44(52,35(33)45)41(51)43(38(34)56-43)24-54-28(5)47/h8-9,11-14,17-20,26-27,31-38,41,48,51-52H,1,6-7,10,15-16,21-24H2,2-5H3/t26-,27+,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,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?

[(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 has a molecular weight of 816.94 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 13 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)-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 is sourced from PubChem (CID 155565766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).