[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-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

C52H90O8Si2 — CID 11764478

IUPAC[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-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(O)C=C[C@@H]1C)CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H90O8Si2/c1-20-30-56-51(55)57-31-29-41(11)32-43(13)50(60-61(18,19)52(15,16)17)44(14)49(54)46(35-58-62(36(3)4,37(5)6)38(7)8)34-40(10)24-22-23-39(9)33-45(21-2)26-27-47-42(12)25-28-48(53)59-47/h20,22,24-29,33-34,36-39,42-44,46-48,50,53H,1,21,23,30-32,35H2,2-19H3/b24-22+,27-26+,40-34+,41-29+,45-33-/t39-,42+,43+,44-,46+,47+,48?,50-/m1/s1
InChIKeyFIUSFZPGQVEYIJ-GXMLWVLBSA-N
MW899.46 g/mol
LogP14.03
Rot. Bonds26

About [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-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-hydroxy-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 11764478) has the molecular formula C52H90O8Si2 and a molecular weight of 899.46 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-hydroxy-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-hydroxy-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 CID11764478
Molecular FormulaC52H90O8Si2
Molecular Weight899.46 g/mol
Exact Mass898.62
IUPAC Name[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-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(O)C=C[C@@H]1C)CC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H90O8Si2/c1-20-30-56-51(55)57-31-29-41(11)32-43(13)50(60-61(18,19)52(15,16)17)44(14)49(54)46(35-58-62(36(3)4,37(5)6)38(7)8)34-40(10)24-22-23-39(9)33-45(21-2)26-27-47-42(12)25-28-48(53)59-47/h20,22,24-29,33-34,36-39,42-44,46-48,50,53H,1,21,23,30-32,35H2,2-19H3/b24-22+,27-26+,40-34+,41-29+,45-33-/t39-,42+,43+,44-,46+,47+,48?,50-/m1/s1
InChIKeyFIUSFZPGQVEYIJ-GXMLWVLBSA-N
XLogP14.03
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.46
LogP ≤ 514.03
H-Bond Donors ≤ 51
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-hydroxy-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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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-hydroxy-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-hydroxy-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 11764478) is [(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-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-hydroxy-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-hydroxy-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(O)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-hydroxy-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 FIUSFZPGQVEYIJ-GXMLWVLBSA-N. The full InChI is InChI=1S/C52H90O8Si2/c1-20-30-56-51(55)57-31-29-41(11)32-43(13)50(60-61(18,19)52(15,16)17)44(14)49(54)46(35-58-62(36(3)4,37(5)6)38(7)8)34-40(10)24-22-23-39(9)33-45(21-2)26-27-47-42(12)25-28-48(53)59-47/h20,22,24-29,33-34,36-39,42-44,46-48,50,53H,1,21,23,30-32,35H2,2-19H3/b24-22+,27-26+,40-34+,41-29+,45-33-/t39-,42+,43+,44-,46+,47+,48?,50-/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-hydroxy-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-hydroxy-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 899.46 g/mol, XLogP of 14.03, 26 rotatable bonds, 1 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-hydroxy-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 11764478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).