[(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

C68H98O7 — CID 11804153

IUPAC[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4[C@H]5O[C@@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]6(C)[C@H]3CC[C@]12C)[C@@H]1[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)C[C@@]12O5
InChIInChI=1S/C68H98O7/c1-41(2)19-17-21-43(5)49-27-29-51-55-53(33-35-63(49,51)7)65(9)37-31-47(71-59(69)45-23-13-11-14-24-45)39-67(65)57(55)61-73-62(75-67)58-56-52-30-28-50(44(6)22-18-20-42(3)4)64(52,8)36-34-54(56)66(10)38-32-48(40-68(58,66)74-61)72-60(70)46-25-15-12-16-26-46/h11-16,23-26,41-44,47-58,61-62H,17-22,27-40H2,1-10H3/t43-,44-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,61+,62+,63-,64-,65-,66-,67-,68-/m1/s1
InChIKeyHGSDRKYMMSIKFV-ZBUMNMLHSA-N
MW1027.52 g/mol
LogP16.33
Rot. Bonds14

About [(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

[(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 (PubChem CID 11804153) has the molecular formula C68H98O7 and a molecular weight of 1027.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11804153
Molecular FormulaC68H98O7
Molecular Weight1027.52 g/mol
Exact Mass1026.73
IUPAC Name[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4[C@H]5O[C@@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]6(C)[C@H]3CC[C@]12C)[C@@H]1[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)C[C@@]12O5
InChIInChI=1S/C68H98O7/c1-41(2)19-17-21-43(5)49-27-29-51-55-53(33-35-63(49,51)7)65(9)37-31-47(71-59(69)45-23-13-11-14-24-45)39-67(65)57(55)61-73-62(75-67)58-56-52-30-28-50(44(6)22-18-20-42(3)4)64(52,8)36-34-54(56)66(10)38-32-48(40-68(58,66)74-61)72-60(70)46-25-15-12-16-26-46/h11-16,23-26,41-44,47-58,61-62H,17-22,27-40H2,1-10H3/t43-,44-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,61+,62+,63-,64-,65-,66-,67-,68-/m1/s1
InChIKeyHGSDRKYMMSIKFV-ZBUMNMLHSA-N
XLogP16.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.52
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(3R,7S,8S,9S,10R,13R,14S,17R)-7,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99573484
[(1S,2R,5R,7R,9S,11S,12R,15S,16S)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 4-nitrobenzoate
CID 125031005
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125030379
[(3S,7R,8S,9S,10R,13R,14S,17R)-7-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 12602793
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[7-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 4307655
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10815713
[(1R,2R,5R,7R,9S,11S,12R,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
CID 125030372

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]4[C@H]5O[C@@H](O[C@]46C[C@@H](OC(=O)c4ccccc4)CC[C@]6(C)[C@H]3CC[C@]12C)[C@@H]1[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)C[C@@]12O5.
What is the InChIKey of [(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?
The InChIKey is HGSDRKYMMSIKFV-ZBUMNMLHSA-N. The full InChI is InChI=1S/C68H98O7/c1-41(2)19-17-21-43(5)49-27-29-51-55-53(33-35-63(49,51)7)65(9)37-31-47(71-59(69)45-23-13-11-14-24-45)39-67(65)57(55)61-73-62(75-67)58-56-52-30-28-50(44(6)22-18-20-42(3)4)64(52,8)36-34-54(56)66(10)38-32-48(40-68(58,66)74-61)72-60(70)46-25-15-12-16-26-46/h11-16,23-26,41-44,47-58,61-62H,17-22,27-40H2,1-10H3/t43-,44-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,61+,62+,63-,64-,65-,66-,67-,68-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1027.52 g/mol, XLogP of 16.33, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11804153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).