[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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

C49H82O7SSi — CID 59378793

IUPAC[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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
SMILESCC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H82O7SSi/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49/h15-19,28-37,39-47H,20-27H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-/m1/s1
InChIKeyNZPOGUQJJHAOJW-MCPSIKBJSA-N
MW843.34 g/mol
LogP11.72
Rot. Bonds10

About [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 59378793) has the molecular formula C49H82O7SSi and a molecular weight of 843.34 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 CID59378793
Molecular FormulaC49H82O7SSi
Molecular Weight843.34 g/mol
Exact Mass842.56
IUPAC Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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
SMILESCC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H82O7SSi/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49/h15-19,28-37,39-47H,20-27H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-/m1/s1
InChIKeyNZPOGUQJJHAOJW-MCPSIKBJSA-N
XLogP11.72
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.34
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 59378793) is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 NZPOGUQJJHAOJW-MCPSIKBJSA-N. The full InChI is InChI=1S/C49H82O7SSi/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49/h15-19,28-37,39-47H,20-27H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-/m1/s1.
What are the key properties of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 843.34 g/mol, XLogP of 11.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]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 59378793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).