[(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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

C44H54O12 — CID 127040502

IUPAC[(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(45)20-14-6-5-9-15-25(3)31-26(4)34(46)42(50,33(31)43)39(49)41(36(32)53-41)23-52-38(48)28-18-12-8-13-19-28/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30?,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1
InChIKeyZJZCDDFGMMBECV-WDZVTKRPSA-N
MW774.90 g/mol
LogP4.33
Rot. Bonds7

About [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 127040502) has the molecular formula C44H54O12 and a molecular weight of 774.90 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 CID127040502
Molecular FormulaC44H54O12
Molecular Weight774.90 g/mol
Exact Mass774.36
IUPAC Name[(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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
SMILESC=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2
InChIInChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(45)20-14-6-5-9-15-25(3)31-26(4)34(46)42(50,33(31)43)39(49)41(36(32)53-41)23-52-38(48)28-18-12-8-13-19-28/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30?,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1
InChIKeyZJZCDDFGMMBECV-WDZVTKRPSA-N
XLogP4.33
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.90
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 127040502) is [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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(=O)c1ccccc1)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCCC5O)O2.
What is the InChIKey of [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 ZJZCDDFGMMBECV-WDZVTKRPSA-N. The full InChI is InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(45)20-14-6-5-9-15-25(3)31-26(4)34(46)42(50,33(31)43)39(49)41(36(32)53-41)23-52-38(48)28-18-12-8-13-19-28/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30?,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 774.90 g/mol, XLogP of 4.33, 7 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,11R,12S,13S,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,12,22-tetrahydroxy-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 127040502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).