[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate

C44H76N2O5Si2 — CID 58822536

IUPAC[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)N(C)c1ccccc1
InChIInChI=1S/C44H76N2O5Si2/c1-19-20-24-32(3)40(49-42(45)48)36(7)41(51-53(17,18)44(11,12)13)35(6)30-31(2)29-34(5)39(50-52(15,16)43(8,9)10)33(4)27-28-38(47)46(14)37-25-22-21-23-26-37/h19-29,32-36,39-41H,1,30H2,2-18H3,(H2,45,48)/b24-20-,28-27-,31-29-/t32-,33-,34-,35?,36?,39-,40?,41?/m0/s1
InChIKeyNCMXFXYJEHCHJJ-DBUYJCRPSA-N
MW769.27 g/mol
LogP11.71
Rot. Bonds19

About [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate

[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 58822536) has the molecular formula C44H76N2O5Si2 and a molecular weight of 769.27 g/mol. Its IUPAC name is [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID58822536
Molecular FormulaC44H76N2O5Si2
Molecular Weight769.27 g/mol
Exact Mass768.53
IUPAC Name[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)N(C)c1ccccc1
InChIInChI=1S/C44H76N2O5Si2/c1-19-20-24-32(3)40(49-42(45)48)36(7)41(51-53(17,18)44(11,12)13)35(6)30-31(2)29-34(5)39(50-52(15,16)43(8,9)10)33(4)27-28-38(47)46(14)37-25-22-21-23-26-37/h19-29,32-36,39-41H,1,30H2,2-18H3,(H2,45,48)/b24-20-,28-27-,31-29-/t32-,33-,34-,35?,36?,39-,40?,41?/m0/s1
InChIKeyNCMXFXYJEHCHJJ-DBUYJCRPSA-N
XLogP11.71
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.27
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate with MolForge

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Related Compounds

[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11388328
[(5S,6S,7R,8R,9S,13S,14S,15S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-phenoxyoctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91611529
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 59891843
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
[(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate
CID 87924189
[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91199915
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
CID 57352140
[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide
CID 11787978
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
[(3Z,6S,7R,8R,9S,11Z,13S,14S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-5,7,9,11,13,15-hexamethyl-19-(5-oxooxolan-2-yl)nonadeca-3,11,16-trien-6-yl] carbamate
CID 71194898
(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate?
The IUPAC name of [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 58822536) is [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate.
What is the SMILES notation for [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate?
The canonical SMILES for [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate is C=C/C=C\[C@H](C)C(OC(N)=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C(=O)N(C)c1ccccc1.
What is the InChIKey of [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate?
The InChIKey is NCMXFXYJEHCHJJ-DBUYJCRPSA-N. The full InChI is InChI=1S/C44H76N2O5Si2/c1-19-20-24-32(3)40(49-42(45)48)36(7)41(51-53(17,18)44(11,12)13)35(6)30-31(2)29-34(5)39(50-52(15,16)43(8,9)10)33(4)27-28-38(47)46(14)37-25-22-21-23-26-37/h19-29,32-36,39-41H,1,30H2,2-18H3,(H2,45,48)/b24-20-,28-27-,31-29-/t32-,33-,34-,35?,36?,39-,40?,41?/m0/s1.
What are the key properties of [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate?
[(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 769.27 g/mol, XLogP of 11.71, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-(N-methylanilino)-18-oxooctadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 58822536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).