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

C49H81ClO7SSi — CID 89057534

IUPAC[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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)CC(Cl)Sc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H81ClO7SSi/c1-27(2)59(28(3)4,29(5)6)57-43-24-40-41(55-48(43,14)32(9)22-44(50)58-37-18-16-15-17-19-37)21-30(7)20-38-39(52-40)23-42-45(53-38)33(10)34(11)47-46(54-42)35(12)36(13)49(56-47)25-31(8)26-51-49/h15-19,27-36,38-47H,20-26H2,1-14H3/t30-,31+,32-,33+,34+,35+,36+,38+,39-,40+,41-,42+,43-,44?,45-,46-,47+,48+,49-/m1/s1
InChIKeyVTFBARUZTDGEBV-KKAJGIRFSA-N
MW877.79 g/mol
LogP12.28
Rot. Bonds10

About [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 89057534) has the molecular formula C49H81ClO7SSi and a molecular weight of 877.79 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 CID89057534
Molecular FormulaC49H81ClO7SSi
Molecular Weight877.79 g/mol
Exact Mass876.52
IUPAC Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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)CC(Cl)Sc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H81ClO7SSi/c1-27(2)59(28(3)4,29(5)6)57-43-24-40-41(55-48(43,14)32(9)22-44(50)58-37-18-16-15-17-19-37)21-30(7)20-38-39(52-40)23-42-45(53-38)33(10)34(11)47-46(54-42)35(12)36(13)49(56-47)25-31(8)26-51-49/h15-19,27-36,38-47H,20-26H2,1-14H3/t30-,31+,32-,33+,34+,35+,36+,38+,39-,40+,41-,42+,43-,44?,45-,46-,47+,48+,49-/m1/s1
InChIKeyVTFBARUZTDGEBV-KKAJGIRFSA-N
XLogP12.28
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.79
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 89057534) is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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)CC(Cl)Sc1ccccc1)(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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 VTFBARUZTDGEBV-KKAJGIRFSA-N. The full InChI is InChI=1S/C49H81ClO7SSi/c1-27(2)59(28(3)4,29(5)6)57-43-24-40-41(55-48(43,14)32(9)22-44(50)58-37-18-16-15-17-19-37)21-30(7)20-38-39(52-40)23-42-45(53-38)33(10)34(11)47-46(54-42)35(12)36(13)49(56-47)25-31(8)26-51-49/h15-19,27-36,38-47H,20-26H2,1-14H3/t30-,31+,32-,33+,34+,35+,36+,38+,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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 877.79 g/mol, XLogP of 12.28, 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,22R,24S)-21-[(2R)-4-chloro-4-phenylsulfanylbutan-2-yl]-4',6,7,11,12,17,21-heptamethylspiro[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 89057534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).