[(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane

C106H138O18SSi — CID 11457635

About [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane

[(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11457635) has the molecular formula C106H138O18SSi and a molecular weight of 1760.40 g/mol. Its IUPAC name is [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 11457635
• Molecular Formula: C106H138O18SSi
• Molecular Weight: 1760.40 g/mol
• Exact Mass: 1758.94
• IUPAC Name: [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
• SMILES: CCOC(C)OCC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccc6ccccc6c5)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1OC(C[C@@H](OCc1ccc2ccccc2c1)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](OCc5ccc6ccccc6c5)[C@@H]5O[C@]6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1
• InChI: InChI=1S/C106H138O18SSi/c1-14-107-71(12)108-51-47-86-83(38-26-37-82-84(114-86)45-46-85-89(115-82)57-94-102(119-85)103(101-87(116-94)36-24-25-49-109-101)112-63-74-41-44-77-30-20-23-33-80(77)56-74)118-97(125-81-34-16-15-17-35-81)60-95(110-61-72-39-42-75-28-18-21-31-78(75)54-72)105(13)96(124-126(64(2)3,65(4)5)66(6)7)59-91-92(122-105)53-67(8)52-88-90(117-91)58-93-98(120-88)69(10)99(111-62-73-40-43-76-29-19-22-32-79(76)55-73)104-100(121-93)68(9)70(11)106(123-104)48-27-50-113-106/h15-26,28-35,38-46,54-56,64-71,82-104H,14,27,36-37,47-53,57-63H2,1-13H3/b38-26-/t67-,68+,69-,70+,71?,82-,83+,84+,85-,86-,87+,88+,89+,90-,91+,92-,93+,94-,95-,96-,97?,98-,99+,100-,101+,102-,103-,104+,105+,106-/m1/s1
• InChIKey: JTMSLEHUMZSLAD-OJAUTUIUSA-N
• XLogP: 21.22
• TPSA: 166.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.40
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane (CID 11457635) is [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane is CCOC(C)OCC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccc6ccccc6c5)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1OC(C[C@@H](OCc1ccc2ccccc2c1)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](OCc5ccc6ccccc6c5)[C@@H]5O[C@]6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)Sc1ccccc1.

What is the InChIKey of [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is JTMSLEHUMZSLAD-OJAUTUIUSA-N. The full InChI is InChI=1S/C106H138O18SSi/c1-14-107-71(12)108-51-47-86-83(38-26-37-82-84(114-86)45-46-85-89(115-82)57-94-102(119-85)103(101-87(116-94)36-24-25-49-109-101)112-63-74-41-44-77-30-20-23-33-80(77)56-74)118-97(125-81-34-16-15-17-35-81)60-95(110-61-72-39-42-75-28-18-21-31-78(75)54-72)105(13)96(124-126(64(2)3,65(4)5)66(6)7)59-91-92(122-105)53-67(8)52-88-90(117-91)58-93-98(120-88)69(10)99(111-62-73-40-43-76-29-19-22-32-79(76)55-73)104-100(121-93)68(9)70(11)106(123-104)48-27-50-113-106/h15-26,28-35,38-46,54-56,64-71,82-104H,14,27,36-37,47-53,57-63H2,1-13H3/b38-26-/t67-,68+,69-,70+,71?,82-,83+,84+,85-,86-,87+,88+,89+,90-,91+,92-,93+,94-,95-,96-,97?,98-,99+,100-,101+,102-,103-,104+,105+,106-/m1/s1.

What are the key properties of [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?

[(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 1760.40 g/mol, XLogP of 21.22, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11457635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).