[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate

C53H92O8Si2 — CID 11320520

IUPAC[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC)C=C[C@@H]1C)CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H92O8Si2/c1-21-31-57-52(55)58-32-30-42(11)33-44(13)51(61-62(19,20)53(15,16)17)45(14)50(54)47(36-59-63(37(3)4,38(5)6)39(7)8)35-41(10)25-23-24-40(9)34-46(22-2)27-28-48-43(12)26-29-49(56-18)60-48/h21,23,25-30,34-35,37-40,43-45,47-49,51H,1,22,24,31-33,36H2,2-20H3/b25-23+,28-27+,41-35+,42-30+,46-34-/t40-,43+,44+,45-,47+,48+,49?,51-/m1/s1
InChIKeyBGRNVBUDFQQEOS-GPTXDCDOSA-N
MW913.48 g/mol
LogP14.69
Rot. Bonds27

About [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate

[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate (PubChem CID 11320520) has the molecular formula C53H92O8Si2 and a molecular weight of 913.48 g/mol. Its IUPAC name is [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate
PubChem CID11320520
Molecular FormulaC53H92O8Si2
Molecular Weight913.48 g/mol
Exact Mass912.63
IUPAC Name[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC)C=C[C@@H]1C)CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H92O8Si2/c1-21-31-57-52(55)58-32-30-42(11)33-44(13)51(61-62(19,20)53(15,16)17)45(14)50(54)47(36-59-63(37(3)4,38(5)6)39(7)8)35-41(10)25-23-24-40(9)34-46(22-2)27-28-48-43(12)26-29-49(56-18)60-48/h21,23,25-30,34-35,37-40,43-45,47-49,51H,1,22,24,31-33,36H2,2-20H3/b25-23+,28-27+,41-35+,42-30+,46-34-/t40-,43+,44+,45-,47+,48+,49?,51-/m1/s1
InChIKeyBGRNVBUDFQQEOS-GPTXDCDOSA-N
XLogP14.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.48
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate with MolForge

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Related Compounds

[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate
CID 11411830
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienal
CID 11174258
(3S,4R,5R,6S,7R,8E,10E,13R,14Z,16E)-4-[tert-butyl(dimethyl)silyl]oxy-15-ethyl-3,5,7,9,13-pentamethyl-17-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]heptadeca-8,10,14,16-tetraen-6-ol
CID 11273549
(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 91053996
(2E,5R,6R,7R,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 162974034
(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 95065694
(2R,6R)-2-[(1E,3Z,5R,7E,9E,11R,12S,13R,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-12-hydroxy-5,9,11,13,15-pentamethylheptadeca-1,3,7,9-tetraenyl]-3,6-dihydro-2H-pyran-6-ol
CID 11215299
(2R,3S)-2-[(1E,3Z,5R,7Z,9Z,11S,13S,14R,15S,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
CID 163056862
(2E,5R,6E,8Z,10R,12E,14E,16R,17R,18S,19R,20S)-5-[tert-butyl(dimethyl)silyl]oxy-8-ethyl-17,19-dihydroxy-10,14,16,18,20-pentamethyldocosa-2,6,8,12,14-pentaenal
CID 11103801
(1E,3Z,5R,9E,11R,12S,13S,14R,15S)-7-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-1-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-5,9,11,13,15-pentamethyl-12-trimethylsilyloxyheptadeca-1,3,9-trien-8-ol
CID 11285870
2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde
CID 11489358
[(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2R)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
CID 24995415

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate?
The IUPAC name of [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate (CID 11320520) is [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate.
What is the SMILES notation for [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate?
The canonical SMILES for [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate is C=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC)C=C[C@@H]1C)CC)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate?
The InChIKey is BGRNVBUDFQQEOS-GPTXDCDOSA-N. The full InChI is InChI=1S/C53H92O8Si2/c1-21-31-57-52(55)58-32-30-42(11)33-44(13)51(61-62(19,20)53(15,16)17)45(14)50(54)47(36-59-63(37(3)4,38(5)6)39(7)8)35-41(10)25-23-24-40(9)34-46(22-2)27-28-48-43(12)26-29-49(56-18)60-48/h21,23,25-30,34-35,37-40,43-45,47-49,51H,1,22,24,31-33,36H2,2-20H3/b25-23+,28-27+,41-35+,42-30+,46-34-/t40-,43+,44+,45-,47+,48+,49?,51-/m1/s1.
What are the key properties of [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate?
[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate has a molecular weight of 913.48 g/mol, XLogP of 14.69, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate is sourced from PubChem (CID 11320520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).