[(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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

C53H78O11 — CID 163023633

About [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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 163023633) has the molecular formula C53H78O11 and a molecular weight of 891.20 g/mol. Its IUPAC name is [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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: 163023633
• Molecular Formula: C53H78O11
• Molecular Weight: 891.20 g/mol
• Exact Mass: 890.55
• IUPAC Name: [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(COC(=O)CCCCCCCCCCCCCCC)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2
• InChI: InChI=1S/C53H78O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-40(54)60-34-50-46(61-50)42-45-49(35(2)3)32-39(33-59-47(56)38-28-23-21-24-29-38)53(42)43-41(37(5)44(55)52(43,58)48(50)57)36(4)27-22-18-17-20-26-31-51(62-45,63-49)64-53/h21,23-24,28-29,36-37,39,41-43,45-46,48,57-58H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,37+,39-,41+,42-,43-,45-,46+,48-,49-,50+,51-,52-,53-/m1/s1
• InChIKey: RTSSBJDGMQDKLK-ORZKQFPHSA-N
• XLogP: 9.73
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.20
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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 163023633) is [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(COC(=O)CCCCCCCCCCCCCCC)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2.

What is the InChIKey of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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 RTSSBJDGMQDKLK-ORZKQFPHSA-N. The full InChI is InChI=1S/C53H78O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-40(54)60-34-50-46(61-50)42-45-49(35(2)3)32-39(33-59-47(56)38-28-23-21-24-29-38)53(42)43-41(37(5)44(55)52(43,58)48(50)57)36(4)27-22-18-17-20-26-31-51(62-45,63-49)64-53/h21,23-24,28-29,36-37,39,41-43,45-46,48,57-58H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,37+,39-,41+,42-,43-,45-,46+,48-,49-,50+,51-,52-,53-/m1/s1.

What are the key properties of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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 891.20 g/mol, XLogP of 9.73, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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 163023633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).