triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane

C56H82O7S2Si2 — CID 101098551

IUPACtriethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C56H82O7S2Si2/c1-11-66(12-2,13-3)56-36-49-45(59-46(54(56)63-56)28-21-16-22-33-67(39(4)5,40(6)7)41(8)9)30-29-44-47(60-49)34-48-52(62-44)53(58-38-43-26-19-15-20-27-43)51(57-37-42-24-17-14-18-25-42)50(61-48)35-55(10)64-31-23-32-65-55/h14-21,24-27,29-30,39-41,44-54H,11-13,23,28,31-32,34-38H2,1-10H3/b21-16-/t44-,45+,46-,47+,48-,49-,50+,51+,52-,53-,54+,56+/m1/s1
InChIKeyAIVKESVTCLSMMN-OAAPHRDXSA-N
MW987.57 g/mol
LogP12.89
Rot. Bonds17

About triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane

triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane (PubChem CID 101098551) has the molecular formula C56H82O7S2Si2 and a molecular weight of 987.57 g/mol. Its IUPAC name is triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane.

Molecular Properties

Compound Nametriethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane
PubChem CID101098551
Molecular FormulaC56H82O7S2Si2
Molecular Weight987.57 g/mol
Exact Mass986.50
IUPAC Nametriethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C56H82O7S2Si2/c1-11-66(12-2,13-3)56-36-49-45(59-46(54(56)63-56)28-21-16-22-33-67(39(4)5,40(6)7)41(8)9)30-29-44-47(60-49)34-48-52(62-44)53(58-38-43-26-19-15-20-27-43)51(57-37-42-24-17-14-18-25-42)50(61-48)35-55(10)64-31-23-32-65-55/h14-21,24-27,29-30,39-41,44-54H,11-13,23,28,31-32,34-38H2,1-10H3/b21-16-/t44-,45+,46-,47+,48-,49-,50+,51+,52-,53-,54+,56+/m1/s1
InChIKeyAIVKESVTCLSMMN-OAAPHRDXSA-N
XLogP12.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.57
LogP ≤ 512.89
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane?
The IUPAC name of triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane (CID 101098551) is triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane.
What is the SMILES notation for triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane?
The canonical SMILES for triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane is CC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O2.
What is the InChIKey of triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane?
The InChIKey is AIVKESVTCLSMMN-OAAPHRDXSA-N. The full InChI is InChI=1S/C56H82O7S2Si2/c1-11-66(12-2,13-3)56-36-49-45(59-46(54(56)63-56)28-21-16-22-33-67(39(4)5,40(6)7)41(8)9)30-29-44-47(60-49)34-48-52(62-44)53(58-38-43-26-19-15-20-27-43)51(57-37-42-24-17-14-18-25-42)50(61-48)35-55(10)64-31-23-32-65-55/h14-21,24-27,29-30,39-41,44-54H,11-13,23,28,31-32,34-38H2,1-10H3/b21-16-/t44-,45+,46-,47+,48-,49-,50+,51+,52-,53-,54+,56+/m1/s1.
What are the key properties of triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane?
triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane has a molecular weight of 987.57 g/mol, XLogP of 12.89, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-8-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-5-yl]silane is sourced from PubChem (CID 101098551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).