6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one

C81H136N2O11Si2 — CID 159978354

IUPAC6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2.CC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C41H69NO5Si.C40H67NO6Si/c1-16-17-18-29(3)33(7)34(8)40(47-48(14,15)41(9,10)11)32(6)24-28(2)23-31(5)39(46-27-44-13)30(4)19-20-35-21-22-37-36(25-35)42(12)38(43)26-45-37;1-15-16-17-28(3)37(43)32(7)39(47-48(13,14)40(8,9)10)31(6)23-27(2)22-30(5)38(46-26-44-12)29(4)18-19-33-20-21-35-34(24-33)41(11)36(42)25-45-35/h17-23,25,29-34,39-40H,16,24,26-27H2,1-15H3;16-22,24,28-32,37-39,43H,15,23,25-26H2,1-14H3/b18-17-,20-19-,28-23-;17-16-,19-18-,27-22-/t29?,30?,31-,32-,33-,34+,39-,40+;28?,29?,30-,31-,32+,37-,38-,39+/m00/s1
InChIKeyOFLGWLIMOINXNI-BWHYQUBGSA-N
MW1370.15 g/mol
LogP19.83
Rot. Bonds36

About 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one

6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 159978354) has the molecular formula C81H136N2O11Si2 and a molecular weight of 1370.15 g/mol. Its IUPAC name is 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID159978354
Molecular FormulaC81H136N2O11Si2
Molecular Weight1370.15 g/mol
Exact Mass1368.97
IUPAC Name6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2.CC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C41H69NO5Si.C40H67NO6Si/c1-16-17-18-29(3)33(7)34(8)40(47-48(14,15)41(9,10)11)32(6)24-28(2)23-31(5)39(46-27-44-13)30(4)19-20-35-21-22-37-36(25-35)42(12)38(43)26-45-37;1-15-16-17-28(3)37(43)32(7)39(47-48(13,14)40(8,9)10)31(6)23-27(2)22-30(5)38(46-26-44-12)29(4)18-19-33-20-21-35-34(24-33)41(11)36(42)25-45-35/h17-23,25,29-34,39-40H,16,24,26-27H2,1-15H3;16-22,24,28-32,37-39,43H,15,23,25-26H2,1-14H3/b18-17-,20-19-,28-23-;17-16-,19-18-,27-22-/t29?,30?,31-,32-,33-,34+,39-,40+;28?,29?,30-,31-,32+,37-,38-,39+/m00/s1
InChIKeyOFLGWLIMOINXNI-BWHYQUBGSA-N
XLogP19.83
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.15
LogP ≤ 519.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
CID 23583969
6-[(4S,5S,9S,10R,11R,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]chromen-2-one
CID 123622041
6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]chromen-2-one;[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienyl]-triphenylphosphanium;iodide
CID 159909879
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate
CID 23583710
(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
[(2R,3R,4S,6Z,8S,9S,10S,11Z,13S)-14-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9,13-bis(methoxymethoxy)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyltetradeca-6,11-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 146028414
[(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
[(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
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 101257963
tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
CID 11147170
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

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one (CID 159978354) is 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one is CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2.CC/C=C\C(C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is OFLGWLIMOINXNI-BWHYQUBGSA-N. The full InChI is InChI=1S/C41H69NO5Si.C40H67NO6Si/c1-16-17-18-29(3)33(7)34(8)40(47-48(14,15)41(9,10)11)32(6)24-28(2)23-31(5)39(46-27-44-13)30(4)19-20-35-21-22-37-36(25-35)42(12)38(43)26-45-37;1-15-16-17-28(3)37(43)32(7)39(47-48(13,14)40(8,9)10)31(6)23-27(2)22-30(5)38(46-26-44-12)29(4)18-19-33-20-21-35-34(24-33)41(11)36(42)25-45-35/h17-23,25,29-34,39-40H,16,24,26-27H2,1-15H3;16-22,24,28-32,37-39,43H,15,23,25-26H2,1-14H3/b18-17-,20-19-,28-23-;17-16-,19-18-,27-22-/t29?,30?,31-,32-,33-,34+,39-,40+;28?,29?,30-,31-,32+,37-,38-,39+/m00/s1.
What are the key properties of 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 1370.15 g/mol, XLogP of 19.83, 36 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4-(methoxymethoxy)-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one;6-[(1Z,4S,5S,6Z,9S,10R,11R,12S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3,5,7,9,11,12,13-heptamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 159978354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).