[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane

C71H90O9SSi — CID 11389189

IUPAC[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESC=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1OC(C[C@@H](OCc1ccccc1)[C@]1(C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C71H90O9SSi/c1-9-29-63-64(43-28-42-62(74-48-58-34-20-12-21-35-58)66(77-63)51-72-46-56-30-16-10-17-31-56)78-70(81-61-40-26-15-27-41-61)45-68(76-50-60-38-24-14-25-39-60)71(8)69(80-82(53(2)3,54(4)5)55(6)7)44-65(75-49-59-36-22-13-23-37-59)67(79-71)52-73-47-57-32-18-11-19-33-57/h9-28,30-41,43,53-55,62-70H,1,29,42,44-52H2,2-8H3/b43-28-/t62-,63-,64+,65+,66+,67-,68-,69-,70?,71+/m1/s1
InChIKeyGQOAEVUSXIGNJU-ZNKKBDQASA-N
MW1147.64 g/mol
LogP16.47
Rot. Bonds31

About [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane

[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11389189) has the molecular formula C71H90O9SSi and a molecular weight of 1147.64 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID11389189
Molecular FormulaC71H90O9SSi
Molecular Weight1147.64 g/mol
Exact Mass1146.61
IUPAC Name[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESC=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1OC(C[C@@H](OCc1ccccc1)[C@]1(C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1
InChIInChI=1S/C71H90O9SSi/c1-9-29-63-64(43-28-42-62(74-48-58-34-20-12-21-35-58)66(77-63)51-72-46-56-30-16-10-17-31-56)78-70(81-61-40-26-15-27-41-61)45-68(76-50-60-38-24-14-25-39-60)71(8)69(80-82(53(2)3,54(4)5)55(6)7)44-65(75-49-59-36-22-13-23-37-59)67(79-71)52-73-47-57-32-18-11-19-33-57/h9-28,30-41,43,53-55,62-70H,1,29,42,44-52H2,2-8H3/b43-28-/t62-,63-,64+,65+,66+,67-,68-,69-,70?,71+/m1/s1
InChIKeyGQOAEVUSXIGNJU-ZNKKBDQASA-N
XLogP16.47
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.64
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane (CID 11389189) is [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane is C=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\[C@@H]1OC(C[C@@H](OCc1ccccc1)[C@]1(C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1.
What is the InChIKey of [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is GQOAEVUSXIGNJU-ZNKKBDQASA-N. The full InChI is InChI=1S/C71H90O9SSi/c1-9-29-63-64(43-28-42-62(74-48-58-34-20-12-21-35-58)66(77-63)51-72-46-56-30-16-10-17-31-56)78-70(81-61-40-26-15-27-41-61)45-68(76-50-60-38-24-14-25-39-60)71(8)69(80-82(53(2)3,54(4)5)55(6)7)44-65(75-49-59-36-22-13-23-37-59)67(79-71)52-73-47-57-32-18-11-19-33-57/h9-28,30-41,43,53-55,62-70H,1,29,42,44-52H2,2-8H3/b43-28-/t62-,63-,64+,65+,66+,67-,68-,69-,70?,71+/m1/s1.
What are the key properties of [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane?
[(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 1147.64 g/mol, XLogP of 16.47, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(1R)-1-phenylmethoxy-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]-3-phenylsulfanylpropyl]oxan-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11389189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).