[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate

C42H58O9Si — CID 139255313

IUPAC[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
SMILESC=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C42H58O9Si/c1-11-30(48-36(44)26(5)6)32-27(7)34(43)39(10)22-23-40-25-41(51-52(12-2,13-3)14-4)31(38(8,9)49-37(41)45)21-20-29(40)35(42(46,50-40)33(32)39)47-24-28-18-16-15-17-19-28/h11,15-20,27,30-33,35,46H,1,5,12-14,21-25H2,2-4,6-10H3/t27-,30-,31-,32+,33-,35-,39-,40-,41+,42-/m0/s1
InChIKeyKXFCZCOMXDGBDF-SHYZEXKDSA-N
MW735.00 g/mol
LogP7.39
Rot. Bonds12

About [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate

[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate (PubChem CID 139255313) has the molecular formula C42H58O9Si and a molecular weight of 735.00 g/mol. Its IUPAC name is [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
PubChem CID139255313
Molecular FormulaC42H58O9Si
Molecular Weight735.00 g/mol
Exact Mass734.39
IUPAC Name[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate
SMILESC=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12
InChIInChI=1S/C42H58O9Si/c1-11-30(48-36(44)26(5)6)32-27(7)34(43)39(10)22-23-40-25-41(51-52(12-2,13-3)14-4)31(38(8,9)49-37(41)45)21-20-29(40)35(42(46,50-40)33(32)39)47-24-28-18-16-15-17-19-28/h11,15-20,27,30-33,35,46H,1,5,12-14,21-25H2,2-4,6-10H3/t27-,30-,31-,32+,33-,35-,39-,40-,41+,42-/m0/s1
InChIKeyKXFCZCOMXDGBDF-SHYZEXKDSA-N
XLogP7.39
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate (CID 139255313) is [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate is C=C[C@H](OC(=O)C(=C)C)[C@H]1[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]5(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]5CC=C3[C@H](OCc3ccccc3)[C@@](O)(O4)[C@@H]12.
What is the InChIKey of [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
The InChIKey is KXFCZCOMXDGBDF-SHYZEXKDSA-N. The full InChI is InChI=1S/C42H58O9Si/c1-11-30(48-36(44)26(5)6)32-27(7)34(43)39(10)22-23-40-25-41(51-52(12-2,13-3)14-4)31(38(8,9)49-37(41)45)21-20-29(40)35(42(46,50-40)33(32)39)47-24-28-18-16-15-17-19-28/h11,15-20,27,30-33,35,46H,1,5,12-14,21-25H2,2-4,6-10H3/t27-,30-,31-,32+,33-,35-,39-,40-,41+,42-/m0/s1.
What are the key properties of [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate?
[(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate has a molecular weight of 735.00 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-4,16-dioxo-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-en-14-yl]prop-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139255313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).