[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate

C66H74O11 — CID 10701277

IUPAC[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H]5O[C@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]36C)[C@@H]3[C@H]4[C@@H]6CC[C@H](OC(=O)c7ccccc7)[C@@]6(C)CC[C@@H]4[C@@]4(C)CC[C@H](OC(=O)c6ccccc6)C[C@@]34O5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C66H74O11/c1-61-33-31-47-51(45(61)25-27-49(61)73-57(69)41-21-13-7-14-22-41)53-59-75-60(77-65(53)37-43(29-35-63(47,65)3)71-55(67)39-17-9-5-10-18-39)54-52-46-26-28-50(74-58(70)42-23-15-8-16-24-42)62(46,2)34-32-48(52)64(4)36-30-44(38-66(54,64)76-59)72-56(68)40-19-11-6-12-20-40/h5-24,43-54,59-60H,25-38H2,1-4H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59+,60+,61-,62-,63+,64+,65+,66+/m0/s1
InChIKeyULFPPAQCSZXYQU-FMAMWVDSSA-N
MW1043.31 g/mol
LogP12.62
Rot. Bonds8

About [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate

[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate (PubChem CID 10701277) has the molecular formula C66H74O11 and a molecular weight of 1043.31 g/mol. Its IUPAC name is [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
PubChem CID10701277
Molecular FormulaC66H74O11
Molecular Weight1043.31 g/mol
Exact Mass1042.52
IUPAC Name[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H]5O[C@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]36C)[C@@H]3[C@H]4[C@@H]6CC[C@H](OC(=O)c7ccccc7)[C@@]6(C)CC[C@@H]4[C@@]4(C)CC[C@H](OC(=O)c6ccccc6)C[C@@]34O5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C66H74O11/c1-61-33-31-47-51(45(61)25-27-49(61)73-57(69)41-21-13-7-14-22-41)53-59-75-60(77-65(53)37-43(29-35-63(47,65)3)71-55(67)39-17-9-5-10-18-39)54-52-46-26-28-50(74-58(70)42-23-15-8-16-24-42)62(46,2)34-32-48(52)64(4)36-30-44(38-66(54,64)76-59)72-56(68)40-19-11-6-12-20-40/h5-24,43-54,59-60H,25-38H2,1-4H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59+,60+,61-,62-,63+,64+,65+,66+/m0/s1
InChIKeyULFPPAQCSZXYQU-FMAMWVDSSA-N
XLogP12.62
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.31
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3S,4S,7R,8R,11S,12R,15S,17R,19R,20R,21S,22S,25R,26R,29S,30R,33S,35R)-33-benzoyloxy-8,12,26,30-tetramethyl-7,25-bis[(2R)-6-methylheptan-2-yl]-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
CID 11804153
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557
[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125035391
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 11868160
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate?
The IUPAC name of [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate (CID 10701277) is [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate.
What is the SMILES notation for [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate?
The canonical SMILES for [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate is C[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H]5O[C@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]36C)[C@@H]3[C@H]4[C@@H]6CC[C@H](OC(=O)c7ccccc7)[C@@]6(C)CC[C@@H]4[C@@]4(C)CC[C@H](OC(=O)c6ccccc6)C[C@@]34O5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate?
The InChIKey is ULFPPAQCSZXYQU-FMAMWVDSSA-N. The full InChI is InChI=1S/C66H74O11/c1-61-33-31-47-51(45(61)25-27-49(61)73-57(69)41-21-13-7-14-22-41)53-59-75-60(77-65(53)37-43(29-35-63(47,65)3)71-55(67)39-17-9-5-10-18-39)54-52-46-26-28-50(74-58(70)42-23-15-8-16-24-42)62(46,2)34-32-48(52)64(4)36-30-44(38-66(54,64)76-59)72-56(68)40-19-11-6-12-20-40/h5-24,43-54,59-60H,25-38H2,1-4H3/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59+,60+,61-,62-,63+,64+,65+,66+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate?
[(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate has a molecular weight of 1043.31 g/mol, XLogP of 12.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,7S,8S,11S,12R,15S,17R,19S,20R,21S,22S,25S,26S,29S,30R,33S,35R)-7,25,33-tribenzoyloxy-8,12,26,30-tetramethyl-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate is sourced from PubChem (CID 10701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).