[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

C71H78O9SSi — CID 11332261

IUPAC[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC(O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1C=C)Sc1ccccc1
InChIInChI=1S/C71H78O9SSi/c1-8-60-62(79-70(81-59-27-11-10-12-28-59)61(9-2)80-82(6,7)71(3,4)5)38-39-63-65(76-60)43-66-68(78-63)69(74-46-50-32-35-53-22-15-18-25-56(53)42-50)67-64(77-66)29-19-26-57(75-67)36-37-58(73-45-49-31-34-52-21-14-17-24-55(52)41-49)47-72-44-48-30-33-51-20-13-16-23-54(51)40-48/h8-28,30-42,57-58,60-70H,1-2,29,43-47H2,3-7H3/b37-36+/t57-,58+,60-,61?,62+,63-,64+,65+,66-,67+,68-,69-,70+/m1/s1
InChIKeyPQGVJONRBRQMTA-HUJBCAMHSA-N
MW1135.55 g/mol
LogP15.62
Rot. Bonds21

About [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11332261) has the molecular formula C71H78O9SSi and a molecular weight of 1135.55 g/mol. Its IUPAC name is [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11332261
Molecular FormulaC71H78O9SSi
Molecular Weight1135.55 g/mol
Exact Mass1134.51
IUPAC Name[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC(O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1C=C)Sc1ccccc1
InChIInChI=1S/C71H78O9SSi/c1-8-60-62(79-70(81-59-27-11-10-12-28-59)61(9-2)80-82(6,7)71(3,4)5)38-39-63-65(76-60)43-66-68(78-63)69(74-46-50-32-35-53-22-15-18-25-56(53)42-50)67-64(77-66)29-19-26-57(75-67)36-37-58(73-45-49-31-34-52-21-14-17-24-55(52)41-49)47-72-44-48-30-33-51-20-13-16-23-54(51)40-48/h8-28,30-42,57-58,60-70H,1-2,29,43-47H2,3-7H3/b37-36+/t57-,58+,60-,61?,62+,63-,64+,65+,66-,67+,68-,69-,70+/m1/s1
InChIKeyPQGVJONRBRQMTA-HUJBCAMHSA-N
XLogP15.62
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.55
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
CID 23249158
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 11422837
(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-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-ol
CID 11295976
(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
CID 24895434
[(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
2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane
CID 23249169
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-9,9,11,11-tetra(propan-2-yl)-2,8,10,12,15,20,24,30-octaoxa-9,11-disilahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 11354686
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732
[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
CID 11375731
(Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol
CID 11182418
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S,3R,5Z,8S,9R)-2-ethenyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-yl]oxy]pent-2-en-1-ol
CID 101349446
2-[(1R,3S,5R,9S,11S,13R,15S,17R,19Z,21S,22R,24S)-21-hydroxy-9-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-19,25-dien-22-yl]acetonitrile
CID 54590563

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 11332261) is [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is C=CC(O[Si](C)(C)C(C)(C)C)[C@@H](O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1C=C)Sc1ccccc1.
What is the InChIKey of [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PQGVJONRBRQMTA-HUJBCAMHSA-N. The full InChI is InChI=1S/C71H78O9SSi/c1-8-60-62(79-70(81-59-27-11-10-12-28-59)61(9-2)80-82(6,7)71(3,4)5)38-39-63-65(76-60)43-66-68(78-63)69(74-46-50-32-35-53-22-15-18-25-56(53)42-50)67-64(77-66)29-19-26-57(75-67)36-37-58(73-45-49-31-34-52-21-14-17-24-55(52)41-49)47-72-44-48-30-33-51-20-13-16-23-54(51)40-48/h8-28,30-42,57-58,60-70H,1-2,29,43-47H2,3-7H3/b37-36+/t57-,58+,60-,61?,62+,63-,64+,65+,66-,67+,68-,69-,70+/m1/s1.
What are the key properties of [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1135.55 g/mol, XLogP of 15.62, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11332261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).