[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate

C53H76O12 — CID 127038357

IUPAC[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(COC(=O)CCCCCCCCCCCCCCC)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-39(54)59-34-50-44(60-50)41-43-49(35(2)3)32-38(33-58-45(55)37-28-23-21-24-29-37)52(41)42-40(48(5)62-47(57)53(42,63-48)46(50)56)36(4)27-22-18-17-20-26-31-51(61-43,64-49)65-52/h21,23-24,28-29,36,38,40-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,40+,41+,42-,43+,44-,46+,48-,49+,50-,51?,52+,53-/m0/s1
InChIKeyAPKYYTBONCSMNP-NIBKUNGVSA-N
MW905.18 g/mol
LogP9.82
Rot. Bonds20

About [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate

[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate (PubChem CID 127038357) has the molecular formula C53H76O12 and a molecular weight of 905.18 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
PubChem CID127038357
Molecular FormulaC53H76O12
Molecular Weight905.18 g/mol
Exact Mass904.53
IUPAC Name[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(COC(=O)CCCCCCCCCCCCCCC)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-39(54)59-34-50-44(60-50)41-43-49(35(2)3)32-38(33-58-45(55)37-28-23-21-24-29-37)52(41)42-40(48(5)62-47(57)53(42,63-48)46(50)56)36(4)27-22-18-17-20-26-31-51(61-43,64-49)65-52/h21,23-24,28-29,36,38,40-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,40+,41+,42-,43+,44-,46+,48-,49+,50-,51?,52+,53-/m0/s1
InChIKeyAPKYYTBONCSMNP-NIBKUNGVSA-N
XLogP9.82
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.18
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate (CID 127038357) is [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate is C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@]34OC5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(COC(=O)CCCCCCCCCCCCCCC)O[C@H]3[C@H]4[C@H]1O5)O2.
What is the InChIKey of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
The InChIKey is APKYYTBONCSMNP-NIBKUNGVSA-N. The full InChI is InChI=1S/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-39(54)59-34-50-44(60-50)41-43-49(35(2)3)32-38(33-58-45(55)37-28-23-21-24-29-37)52(41)42-40(48(5)62-47(57)53(42,63-48)46(50)56)36(4)27-22-18-17-20-26-31-51(61-43,64-49)65-52/h21,23-24,28-29,36,38,40-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,40+,41+,42-,43+,44-,46+,48-,49+,50-,51?,52+,53-/m0/s1.
What are the key properties of [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate?
[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate has a molecular weight of 905.18 g/mol, XLogP of 9.82, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate is sourced from PubChem (CID 127038357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).