methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate

C38H63NO10Si — CID 10078591

IUPACmethyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC
InChIInChI=1S/C38H63NO10Si/c1-24(18-17-19-25(2)37(40)48-14)33(49-50(15,16)38(6,7)8)26(3)20-27(4)35(46-12)32(44-10)21-28(5)34(45-11)30-22-29(43-9)23-31(39(41)42)36(30)47-13/h17-20,22-24,27-28,32-35H,21H2,1-16H3/b18-17-,25-19+,26-20+/t24-,27-,28-,32-,33+,34+,35+/m0/s1
InChIKeyCGNIVOPQLACVAZ-DKSJMKIQSA-N
MW722.00 g/mol
LogP8.64
Rot. Bonds20

About methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate

methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate (PubChem CID 10078591) has the molecular formula C38H63NO10Si and a molecular weight of 722.00 g/mol. Its IUPAC name is methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
PubChem CID10078591
Molecular FormulaC38H63NO10Si
Molecular Weight722.00 g/mol
Exact Mass721.42
IUPAC Namemethyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC
InChIInChI=1S/C38H63NO10Si/c1-24(18-17-19-25(2)37(40)48-14)33(49-50(15,16)38(6,7)8)26(3)20-27(4)35(46-12)32(44-10)21-28(5)34(45-11)30-22-29(43-9)23-31(39(41)42)36(30)47-13/h17-20,22-24,27-28,32-35H,21H2,1-16H3/b18-17-,25-19+,26-20+/t24-,27-,28-,32-,33+,34+,35+/m0/s1
InChIKeyCGNIVOPQLACVAZ-DKSJMKIQSA-N
XLogP8.64
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.00
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate with MolForge

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Related Compounds

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(2R,3R,4S,6S,7R)-7-(2,5-dimethoxy-3-nitrophenyl)-4,7-dimethoxy-2,6-dimethylheptane-1,3-diol
CID 11079906
methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
CID 146161693
CID 135048660
CID 135048660
(E,4S,5R)-5-(2,5-dimethoxy-3-nitrophenyl)-5-(methoxymethoxy)-2,4-dimethylpent-2-enal
CID 50993243
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
methyl (E,2R,5S,6R)-2-acetyloxy-6-(2,5-dimethoxy-3-nitrophenyl)-5-methyl-6-phenylmethoxyhex-3-enoate
CID 10390739
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
benzyl N-[(E,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-2-nitrophenyl)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-en-3-yl]carbamate
CID 71623643
tert-butyl-[1-(2,5-dimethoxyphenyl)-2-nitropropoxy]-dimethylsilane
CID 53392573
methyl (2R,3S,4S,5S,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,5,11,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-19-[(4-methoxyphenyl)methoxy]-2,4,10,12,14,16,18,20-octamethyl-7-oxotetracosa-8,13,21,23-tetraenoate
CID 11194132
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate?
The IUPAC name of methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate (CID 10078591) is methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate.
What is the SMILES notation for methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate?
The canonical SMILES for methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate is COC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)[C@@H](OC)[C@H](C[C@H](C)[C@@H](OC)c1cc(OC)cc([N+](=O)[O-])c1OC)OC.
What is the InChIKey of methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate?
The InChIKey is CGNIVOPQLACVAZ-DKSJMKIQSA-N. The full InChI is InChI=1S/C38H63NO10Si/c1-24(18-17-19-25(2)37(40)48-14)33(49-50(15,16)38(6,7)8)26(3)20-27(4)35(46-12)32(44-10)21-28(5)34(45-11)30-22-29(43-9)23-31(39(41)42)36(30)47-13/h17-20,22-24,27-28,32-35H,21H2,1-16H3/b18-17-,25-19+,26-20+/t24-,27-,28-,32-,33+,34+,35+/m0/s1.
What are the key properties of methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate?
methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate has a molecular weight of 722.00 g/mol, XLogP of 8.64, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6S,7R,8E,10S,11R,12S,14S,15R)-7-[tert-butyl(dimethyl)silyl]oxy-15-(2,5-dimethoxy-3-nitrophenyl)-11,12,15-trimethoxy-2,6,8,10,14-pentamethylpentadeca-2,4,8-trienoate is sourced from PubChem (CID 10078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).