methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate

C54H81NO13 — CID 11182215

IUPACmethyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C)OCOC
InChIInChI=1S/C54H81NO13/c1-15-16-17-35(3)50(68-54(55)57)40(8)49(63-31-42-19-24-44(60-12)25-20-42)38(6)29-34(2)28-37(5)48(65-33-59-11)36(4)18-23-46(64-32-58-10)30-47-39(7)51(41(9)52(56)62-14)67-53(66-47)43-21-26-45(61-13)27-22-43/h15-28,35-41,46-51,53H,1,29-33H2,2-14H3,(H2,55,57)/b17-16-,23-18-,34-28-/t35-,36-,37-,38-,39-,40-,41+,46+,47-,48-,49+,50-,51-,53-/m0/s1
InChIKeyWPDMPIRWPRDQDE-GLSAVMQOSA-N
MW952.24 g/mol
LogP10.16
Rot. Bonds30

About methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate

methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate (PubChem CID 11182215) has the molecular formula C54H81NO13 and a molecular weight of 952.24 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate
PubChem CID11182215
Molecular FormulaC54H81NO13
Molecular Weight952.24 g/mol
Exact Mass951.57
IUPAC Namemethyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C)OCOC
InChIInChI=1S/C54H81NO13/c1-15-16-17-35(3)50(68-54(55)57)40(8)49(63-31-42-19-24-44(60-12)25-20-42)38(6)29-34(2)28-37(5)48(65-33-59-11)36(4)18-23-46(64-32-58-10)30-47-39(7)51(41(9)52(56)62-14)67-53(66-47)43-21-26-45(61-13)27-22-43/h15-28,35-41,46-51,53H,1,29-33H2,2-14H3,(H2,55,57)/b17-16-,23-18-,34-28-/t35-,36-,37-,38-,39-,40-,41+,46+,47-,48-,49+,50-,51-,53-/m0/s1
InChIKeyWPDMPIRWPRDQDE-GLSAVMQOSA-N
XLogP10.16
TPSA161.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.24
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate with MolForge

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Related Compounds

[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91331905
(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
[(3Z,5S,11Z,13S,14S,15S,16Z,18S)-8-hydroxy-19-[(2S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] formate
CID 89313779
[(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
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,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,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
[(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
[(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
(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
CID 91499523
[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
CID 11105007
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-phenylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 10346838

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate (CID 11182215) is methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate is C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\[C@H](C[C@@H]1O[C@H](c2ccc(OC)cc2)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C)OCOC.
What is the InChIKey of methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate?
The InChIKey is WPDMPIRWPRDQDE-GLSAVMQOSA-N. The full InChI is InChI=1S/C54H81NO13/c1-15-16-17-35(3)50(68-54(55)57)40(8)49(63-31-42-19-24-44(60-12)25-20-42)38(6)29-34(2)28-37(5)48(65-33-59-11)36(4)18-23-46(64-32-58-10)30-47-39(7)51(41(9)52(56)62-14)67-53(66-47)43-21-26-45(61-13)27-22-43/h15-28,35-41,46-51,53H,1,29-33H2,2-14H3,(H2,55,57)/b17-16-,23-18-,34-28-/t35-,36-,37-,38-,39-,40-,41+,46+,47-,48-,49+,50-,51-,53-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate?
methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate has a molecular weight of 952.24 g/mol, XLogP of 10.16, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6-bis(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 11182215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).