(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene

C52H60O10 — CID 101462361

IUPAC(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene
SMILESCOc1ccc(CO[C@@H]2C[C@H]3O[C@H]4/C=C\C[C@@H](OCc5ccccc5)[C@H](COCc5ccccc5)O[C@@H]4C/C=C\C[C@@H]3O[C@@H]3C[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@]23C)cc1
InChIInChI=1S/C52H60O10/c1-52-49(56-33-38-25-27-40(53-2)28-26-38)29-45-44(60-50(52)30-46-48(62-52)35-57-51(61-46)39-19-10-5-11-20-39)22-13-12-21-42-43(58-45)24-14-23-41(55-32-37-17-8-4-9-18-37)47(59-42)34-54-31-36-15-6-3-7-16-36/h3-20,24-28,41-51H,21-23,29-35H2,1-2H3/b13-12-,24-14-/t41-,42-,43+,44+,45-,46+,47+,48-,49-,50-,51?,52+/m1/s1
InChIKeyPNORHSITNVOSJM-MDESFMIESA-N
MW845.04 g/mol
LogP9.02
Rot. Bonds12

About (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene

(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene (PubChem CID 101462361) has the molecular formula C52H60O10 and a molecular weight of 845.04 g/mol. Its IUPAC name is (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene.

Molecular Properties

Compound Name(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene
PubChem CID101462361
Molecular FormulaC52H60O10
Molecular Weight845.04 g/mol
Exact Mass844.42
IUPAC Name(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene
SMILESCOc1ccc(CO[C@@H]2C[C@H]3O[C@H]4/C=C\C[C@@H](OCc5ccccc5)[C@H](COCc5ccccc5)O[C@@H]4C/C=C\C[C@@H]3O[C@@H]3C[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@]23C)cc1
InChIInChI=1S/C52H60O10/c1-52-49(56-33-38-25-27-40(53-2)28-26-38)29-45-44(60-50(52)30-46-48(62-52)35-57-51(61-46)39-19-10-5-11-20-39)22-13-12-21-42-43(58-45)24-14-23-41(55-32-37-17-8-4-9-18-37)47(59-42)34-54-31-36-15-6-3-7-16-36/h3-20,24-28,41-51H,21-23,29-35H2,1-2H3/b13-12-,24-14-/t41-,42-,43+,44+,45-,46+,47+,48-,49-,50-,51?,52+/m1/s1
InChIKeyPNORHSITNVOSJM-MDESFMIESA-N
XLogP9.02
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene with MolForge

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Related Compounds

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(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,4Z,7R,8S)-7-[(4-methoxyphenyl)methoxy]-8-methyl-2-(phenylmethoxymethyl)-8-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7-tetrahydrooxocin-3-ol
CID 11714130
tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
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(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene?
The IUPAC name of (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene (CID 101462361) is (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene.
What is the SMILES notation for (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene?
The canonical SMILES for (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene is COc1ccc(CO[C@@H]2C[C@H]3O[C@H]4/C=C\C[C@@H](OCc5ccccc5)[C@H](COCc5ccccc5)O[C@@H]4C/C=C\C[C@@H]3O[C@@H]3C[C@@H]4OC(c5ccccc5)OC[C@H]4O[C@@]23C)cc1.
What is the InChIKey of (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene?
The InChIKey is PNORHSITNVOSJM-MDESFMIESA-N. The full InChI is InChI=1S/C52H60O10/c1-52-49(56-33-38-25-27-40(53-2)28-26-38)29-45-44(60-50(52)30-46-48(62-52)35-57-51(61-46)39-19-10-5-11-20-39)22-13-12-21-42-43(58-45)24-14-23-41(55-32-37-17-8-4-9-18-37)47(59-42)34-54-31-36-15-6-3-7-16-36/h3-20,24-28,41-51H,21-23,29-35H2,1-2H3/b13-12-,24-14-/t41-,42-,43+,44+,45-,46+,47+,48-,49-,50-,51?,52+/m1/s1.
What are the key properties of (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene?
(1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene has a molecular weight of 845.04 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,10R,12S,13R,15R,17S,18Z,21R,22S,24R,26Z)-13-[(4-methoxyphenyl)methoxy]-12-methyl-7-phenyl-21-phenylmethoxy-22-(phenylmethoxymethyl)-2,6,8,11,16,23-hexaoxapentacyclo[13.13.0.03,12.05,10.017,24]octacosa-18,26-diene is sourced from PubChem (CID 101462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).