[(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

C40H56O10Si — CID 59050489

IUPAC[(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
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(=O)C6CC6)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C40H56O10Si/c1-9-29-46-31-30-23(5)26(41)21-40(44,37(30,6)7)34(48-35(42)24-16-14-13-15-17-24)32-38(8,33(31)47-29)27(50-51(10-2,11-3)12-4)20-28-39(32,22-45-28)49-36(43)25-18-19-25/h9,13-17,25-29,31-34,41,44H,1,10-12,18-22H2,2-8H3/t26-,27-,28+,29?,31+,32-,33+,34-,38+,39-,40+/m0/s1
InChIKeyLTDRNEZNKZGFED-QJBGYINUSA-N
MW724.96 g/mol
LogP5.87
Rot. Bonds10

About [(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

[(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 (PubChem CID 59050489) has the molecular formula C40H56O10Si and a molecular weight of 724.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59050489
Molecular FormulaC40H56O10Si
Molecular Weight724.96 g/mol
Exact Mass724.36
IUPAC Name[(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
SMILESC=CC1O[C@@H]2C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(=O)C6CC6)CO[C@@H]5C[C@H](O[Si](CC)(CC)CC)[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C40H56O10Si/c1-9-29-46-31-30-23(5)26(41)21-40(44,37(30,6)7)34(48-35(42)24-16-14-13-15-17-24)32-38(8,33(31)47-29)27(50-51(10-2,11-3)12-4)20-28-39(32,22-45-28)49-36(43)25-18-19-25/h9,13-17,25-29,31-34,41,44H,1,10-12,18-22H2,2-8H3/t26-,27-,28+,29?,31+,32-,33+,34-,38+,39-,40+/m0/s1
InChIKeyLTDRNEZNKZGFED-QJBGYINUSA-N
XLogP5.87
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.96
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(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 with MolForge

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Related Compounds

[(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
[(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
[(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
CID 59050476
CID 59050476
[(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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10818678
[(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)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58864561
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10652499
[(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
[(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
[(2R,4S,6S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-dien-15-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC1O[C@@H]2C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(=O)C6CC6)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-(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?
The InChIKey is LTDRNEZNKZGFED-QJBGYINUSA-N. The full InChI is InChI=1S/C40H56O10Si/c1-9-29-46-31-30-23(5)26(41)21-40(44,37(30,6)7)34(48-35(42)24-16-14-13-15-17-24)32-38(8,33(31)47-29)27(50-51(10-2,11-3)12-4)20-28-39(32,22-45-28)49-36(43)25-18-19-25/h9,13-17,25-29,31-34,41,44H,1,10-12,18-22H2,2-8H3/t26-,27-,28+,29?,31+,32-,33+,34-,38+,39-,40+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 724.96 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).