[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C134H214O29Si8 — CID 160607477

IUPAC[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C46H74O10Si3.C44H68O10Si2.C44H72O9Si3/c1-15-36-50-38-37-30(8)33(54-58(16-2,17-3)18-4)28-46(43(37,10)11,56-57(13)14)41(52-42(48)32-25-23-22-24-26-32)39-44(12,40(38)51-36)34(55-59(19-5,20-6)21-7)27-35-45(39,29-49-35)53-31(9)47;1-13-34-49-36-35-28(8)31(53-55(14-2,15-3)16-4)26-44(47,41(35,10)11)39(51-40(46)30-23-21-20-22-24-30)37-42(12,38(36)50-34)32(54-56(17-5,18-6)19-7)25-33-43(37,27-48-33)52-29(9)45;1-14-34-48-36-35-29(8)31(51-55(15-2,16-3)17-4)27-44(41(35,9)10,53-54(12)13)39(50-40(45)30-24-22-21-23-25-30)37-42(11,38(36)49-34)32(26-33-43(37,46)28-47-33)52-56(18-5,19-6)20-7/h15,22-26,33-36,38-41,57H,1,16-21,27-29H2,2-14H3;13,20-24,31-34,36-39,47H,1,14-19,25-27H2,2-12H3;14,21-25,31-34,36-39,46,54H,1,15-20,26-28H2,2-13H3/t33-,34-,35+,36?,38+,39-,40+,41-,44+,45-,46+;2*31-,32-,33+,34?,36+,37-,38+,39-,42+,43-,44+/m000/s1
InChIKeyRFBLHYOJCYXBSZ-KQCNVKPFSA-N
MW2513.84 g/mol
LogP26.97
Rot. Bonds45

About [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 160607477) has the molecular formula C134H214O29Si8 and a molecular weight of 2513.84 g/mol. Its IUPAC name is [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

Compound Name[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
PubChem CID160607477
Molecular FormulaC134H214O29Si8
Molecular Weight2513.84 g/mol
Exact Mass2511.34
IUPAC Name[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C46H74O10Si3.C44H68O10Si2.C44H72O9Si3/c1-15-36-50-38-37-30(8)33(54-58(16-2,17-3)18-4)28-46(43(37,10)11,56-57(13)14)41(52-42(48)32-25-23-22-24-26-32)39-44(12,40(38)51-36)34(55-59(19-5,20-6)21-7)27-35-45(39,29-49-35)53-31(9)47;1-13-34-49-36-35-28(8)31(53-55(14-2,15-3)16-4)26-44(47,41(35,10)11)39(51-40(46)30-23-21-20-22-24-30)37-42(12,38(36)50-34)32(54-56(17-5,18-6)19-7)25-33-43(37,27-48-33)52-29(9)45;1-14-34-48-36-35-29(8)31(51-55(15-2,16-3)17-4)27-44(41(35,9)10,53-54(12)13)39(50-40(45)30-24-22-21-23-25-30)37-42(11,38(36)49-34)32(26-33-43(37,46)28-47-33)52-56(18-5,19-6)20-7/h15,22-26,33-36,38-41,57H,1,16-21,27-29H2,2-14H3;13,20-24,31-34,36-39,47H,1,14-19,25-27H2,2-12H3;14,21-25,31-34,36-39,46,54H,1,15-20,26-28H2,2-13H3/t33-,34-,35+,36?,38+,39-,40+,41-,44+,45-,46+;2*31-,32-,33+,34?,36+,37-,38+,39-,42+,43-,44+/m000/s1
InChIKeyRFBLHYOJCYXBSZ-KQCNVKPFSA-N
XLogP26.97
TPSA328.87 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002513.84
LogP ≤ 526.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate with MolForge

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Related Compounds

CID 59050476
CID 59050476
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-(cyclopropanecarbonyloxy)-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 59050489
CID 54562405
CID 54562405
[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160943309
[(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174139598
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639
[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 158312325
[(1E,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[ethyl(oxo)silyl]-16-hydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1-en-15-yl] benzoate
CID 91069450
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10417641
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 67650818

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The IUPAC name of [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 160607477) is [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.
What is the SMILES notation for [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The canonical SMILES for [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.C=CC1O[C@@H]2C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@@](O[SiH](C)C)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C.
What is the InChIKey of [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
The InChIKey is RFBLHYOJCYXBSZ-KQCNVKPFSA-N. The full InChI is InChI=1S/C46H74O10Si3.C44H68O10Si2.C44H72O9Si3/c1-15-36-50-38-37-30(8)33(54-58(16-2,17-3)18-4)28-46(43(37,10)11,56-57(13)14)41(52-42(48)32-25-23-22-24-26-32)39-44(12,40(38)51-36)34(55-59(19-5,20-6)21-7)27-35-45(39,29-49-35)53-31(9)47;1-13-34-49-36-35-28(8)31(53-55(14-2,15-3)16-4)26-44(47,41(35,10)11)39(51-40(46)30-23-21-20-22-24-30)37-42(12,38(36)50-34)32(54-56(17-5,18-6)19-7)25-33-43(37,27-48-33)52-29(9)45;1-14-34-48-36-35-29(8)31(51-55(15-2,16-3)17-4)27-44(41(35,9)10,53-54(12)13)39(50-40(45)30-24-22-21-23-25-30)37-42(11,38(36)49-34)32(26-33-43(37,46)28-47-33)52-56(18-5,19-6)20-7/h15,22-26,33-36,38-41,57H,1,16-21,27-29H2,2-14H3;13,20-24,31-34,36-39,47H,1,14-19,25-27H2,2-12H3;14,21-25,31-34,36-39,46,54H,1,15-20,26-28H2,2-13H3/t33-,34-,35+,36?,38+,39-,40+,41-,44+,45-,46+;2*31-,32-,33+,34?,36+,37-,38+,39-,42+,43-,44+/m000/s1.
What are the key properties of [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?
[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 2513.84 g/mol, XLogP of 26.97, 45 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-dimethylsilyloxy-4-ethenyl-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7R,8S,10R,13S,14R,15S,16S,18S)-16-dimethylsilyloxy-4-ethenyl-13-hydroxy-7,19,20,20-tetramethyl-8,18-bis(triethylsilyloxy)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 160607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).