[(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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

C79H122O13SSi — CID 59378807

IUPAC[(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](C)[C@H]5O[C@@H](/C=C/[C@H](C)CC)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@H]4[C@H](C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1[C@@H](C)[C@H](C)[C@@]2(C[C@H](C)CO2)O[C@H]1C(C)[C@@H]4C)Sc1ccccc1
InChIInChI=1S/C79H122O13SSi/c1-19-25-58-61(34-32-60-59(82-58)33-35-62-65(83-60)39-69-75(87-62)54(16)74-63(84-69)29-24-26-56(81-74)31-30-47(9)20-2)86-72(93-57-27-22-21-23-28-57)38-50(12)78(18)71(92-94(44(3)4,45(5)6)46(7)8)41-67-68(90-78)37-48(10)36-64-66(85-67)40-70-73(88-64)51(13)52(14)77-76(89-70)53(15)55(17)79(91-77)42-49(11)43-80-79/h19,21-24,26-28,30-35,44-56,58-77H,1,20,25,29,36-43H2,2-18H3/b31-30+/t47-,48-,49+,50-,51+,52?,53+,54-,55+,56-,58-,59+,60-,61+,62-,63+,64+,65+,66-,67+,68-,69-,70+,71-,72?,73-,74-,75+,76-,77+,78+,79-/m1/s1
InChIKeyORXBEMYJPZOQBS-ZVWVERRUSA-N
MW1339.98 g/mol
LogP16.53
Rot. Bonds17

About [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 59378807) has the molecular formula C79H122O13SSi and a molecular weight of 1339.98 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 CID59378807
Molecular FormulaC79H122O13SSi
Molecular Weight1339.98 g/mol
Exact Mass1338.84
IUPAC Name[(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](C)[C@H]5O[C@@H](/C=C/[C@H](C)CC)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@H]4[C@H](C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1[C@@H](C)[C@H](C)[C@@]2(C[C@H](C)CO2)O[C@H]1C(C)[C@@H]4C)Sc1ccccc1
InChIInChI=1S/C79H122O13SSi/c1-19-25-58-61(34-32-60-59(82-58)33-35-62-65(83-60)39-69-75(87-62)54(16)74-63(84-69)29-24-26-56(81-74)31-30-47(9)20-2)86-72(93-57-27-22-21-23-28-57)38-50(12)78(18)71(92-94(44(3)4,45(5)6)46(7)8)41-67-68(90-78)37-48(10)36-64-66(85-67)40-70-73(88-64)51(13)52(14)77-76(89-70)53(15)55(17)79(91-77)42-49(11)43-80-79/h19,21-24,26-28,30-35,44-56,58-77H,1,20,25,29,36-43H2,2-18H3/b31-30+/t47-,48-,49+,50-,51+,52?,53+,54-,55+,56-,58-,59+,60-,61+,62-,63+,64+,65+,66-,67+,68-,69-,70+,71-,72?,73-,74-,75+,76-,77+,78+,79-/m1/s1
InChIKeyORXBEMYJPZOQBS-ZVWVERRUSA-N
XLogP16.53
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.98
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 59378807) is [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](C)[C@H]5O[C@@H](/C=C/[C@H](C)CC)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(C[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@H]4[C@H](C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1[C@@H](C)[C@H](C)[C@@]2(C[C@H](C)CO2)O[C@H]1C(C)[C@@H]4C)Sc1ccccc1.
What is the InChIKey of [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 ORXBEMYJPZOQBS-ZVWVERRUSA-N. The full InChI is InChI=1S/C79H122O13SSi/c1-19-25-58-61(34-32-60-59(82-58)33-35-62-65(83-60)39-69-75(87-62)54(16)74-63(84-69)29-24-26-56(81-74)31-30-47(9)20-2)86-72(93-57-27-22-21-23-28-57)38-50(12)78(18)71(92-94(44(3)4,45(5)6)46(7)8)41-67-68(90-78)37-48(10)36-64-66(85-67)40-70-73(88-64)51(13)52(14)77-76(89-70)53(15)55(17)79(91-77)42-49(11)43-80-79/h19,21-24,26-28,30-35,44-56,58-77H,1,20,25,29,36-43H2,2-18H3/b31-30+/t47-,48-,49+,50-,51+,52?,53+,54-,55+,56-,58-,59+,60-,61+,62-,63+,64+,65+,66-,67+,68-,69-,70+,71-,72?,73-,74-,75+,76-,77+,78+,79-/m1/s1.
What are the key properties of [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 1339.98 g/mol, XLogP of 16.53, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4'S,5R,6S,7S,8R,10S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-[[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-4-methyl-7-[(E,3R)-3-methylpent-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl]oxy]-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 59378807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).