methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

C46H84O13Si — CID 10963993

IUPACmethyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@](COCOCC[Si](C)(C)C)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCOC)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O3)O2)O1
InChIInChI=1S/C46H84O13Si/c1-16-44(41-30(3)24-35(55-41)38-29(2)23-31(4)46(51-12,58-38)26-53-28-52-21-22-60(13,14)15)18-17-37(56-44)43(8)19-20-45(59-43)25-36(54-27-48-9)32(5)40(57-45)33(6)39(49-10)34(7)42(47)50-11/h29-41H,16-28H2,1-15H3/t29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,43-,44-,45+,46-/m0/s1
InChIKeyGJORMKGIKVMMKN-FZBPSHMBSA-N
MW873.25 g/mol
LogP7.98
Rot. Bonds20

About methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (PubChem CID 10963993) has the molecular formula C46H84O13Si and a molecular weight of 873.25 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
PubChem CID10963993
Molecular FormulaC46H84O13Si
Molecular Weight873.25 g/mol
Exact Mass872.57
IUPAC Namemethyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@](COCOCC[Si](C)(C)C)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCOC)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O3)O2)O1
InChIInChI=1S/C46H84O13Si/c1-16-44(41-30(3)24-35(55-41)38-29(2)23-31(4)46(51-12,58-38)26-53-28-52-21-22-60(13,14)15)18-17-37(56-44)43(8)19-20-45(59-43)25-36(54-27-48-9)32(5)40(57-45)33(6)39(49-10)34(7)42(47)50-11/h29-41H,16-28H2,1-15H3/t29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,43-,44-,45+,46-/m0/s1
InChIKeyGJORMKGIKVMMKN-FZBPSHMBSA-N
XLogP7.98
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.25
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate with MolForge

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Related Compounds

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CID 441145
Monensin Sodium
CID 23667299
Monensin sodium salt
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Laidlomycin
CID 71454116
4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
CID 91790
monensin, monosodium salt
CID 16760571
Laidlomycin Propionate Potassium
CID 23674236
(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 45488883
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 12912916
Grisorixin
CID 12780142
Lonomycin A sodium
CID 45052213
Lonomycin A
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The IUPAC name of methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (CID 10963993) is methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The canonical SMILES for methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@](COCOCC[Si](C)(C)C)(OC)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](OCOC)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OC)O3)O2)O1.
What is the InChIKey of methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The InChIKey is GJORMKGIKVMMKN-FZBPSHMBSA-N. The full InChI is InChI=1S/C46H84O13Si/c1-16-44(41-30(3)24-35(55-41)38-29(2)23-31(4)46(51-12,58-38)26-53-28-52-21-22-60(13,14)15)18-17-37(56-44)43(8)19-20-45(59-43)25-36(54-27-48-9)32(5)40(57-45)33(6)39(49-10)34(7)42(47)50-11/h29-41H,16-28H2,1-15H3/t29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,43-,44-,45+,46-/m0/s1.
What are the key properties of methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate has a molecular weight of 873.25 g/mol, XLogP of 7.98, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is sourced from PubChem (CID 10963993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).