[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate

C52H96O8Si3 — CID 135072374

IUPAC[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
SMILESC=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=C)C[C@@H](C)C[C@@H]1O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H96O8Si3/c1-25-27-28-29-38(5)48(55)56-41(8)33-39(6)46(54)47(59-62(21,22)50(12,13)14)43(53)34-42(58-61(19,20)49(9,10)11)35-52(18,60-63(23,24)51(15,16)17)40(7)31-36(3)30-37(4)32-45-44(26-2)57-45/h25-26,29,31,37,39,41-42,44-47,54H,1-3,27-28,30,32-35H2,4-24H3/b38-29+,40-31+/t37-,39-,41+,42-,44+,45+,46+,47+,52-/m1/s1
InChIKeyBQLNYKHBWZEFNQ-FGFJJUQGSA-N
MW933.59 g/mol
LogP14.00
Rot. Bonds27

About [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate

[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate (PubChem CID 135072374) has the molecular formula C52H96O8Si3 and a molecular weight of 933.59 g/mol. Its IUPAC name is [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate.

Molecular Properties

Compound Name[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
PubChem CID135072374
Molecular FormulaC52H96O8Si3
Molecular Weight933.59 g/mol
Exact Mass932.64
IUPAC Name[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
SMILESC=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=C)C[C@@H](C)C[C@@H]1O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H96O8Si3/c1-25-27-28-29-38(5)48(55)56-41(8)33-39(6)46(54)47(59-62(21,22)50(12,13)14)43(53)34-42(58-61(19,20)49(9,10)11)35-52(18,60-63(23,24)51(15,16)17)40(7)31-36(3)30-37(4)32-45-44(26-2)57-45/h25-26,29,31,37,39,41-42,44-47,54H,1-3,27-28,30,32-35H2,4-24H3/b38-29+,40-31+/t37-,39-,41+,42-,44+,45+,46+,47+,52-/m1/s1
InChIKeyBQLNYKHBWZEFNQ-FGFJJUQGSA-N
XLogP14.00
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.59
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate with MolForge

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Related Compounds

amphidinolide B1
CID 21773232
8:9-seco-8-methoxyamphidinolide B
CID 42628602
(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
CID 134135365
Amphidinolide H
CID 10769258
Amphidinolide B7
CID 21778009
Amphidinolide D
CID 44575929
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,11R)-11-hydroxy-4,6,8-trimethyl-13-oxopentadeca-2,4,6,8-tetraenoate
CID 45380219
(1S,2Z,6Z,11R,13R,14S,15R,18S,20S,21Z,25R,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
CID 101084561
(1S,2Z,6Z,10R,12R,13S,14R,17R,19R,20Z,24R,26S)-13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
CID 101199156
(1S,2Z,6Z,10S,12R,13S,14R,17S,19R,20Z,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
CID 101920315
Amphidinolide G
CID 10626742
Amphidinolide B2
CID 100959880

Frequently Asked Questions

What is the IUPAC name of [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The IUPAC name of [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate (CID 135072374) is [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate.
What is the SMILES notation for [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The canonical SMILES for [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate is C=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H](C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=C)C[C@@H](C)C[C@@H]1O[C@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The InChIKey is BQLNYKHBWZEFNQ-FGFJJUQGSA-N. The full InChI is InChI=1S/C52H96O8Si3/c1-25-27-28-29-38(5)48(55)56-41(8)33-39(6)46(54)47(59-62(21,22)50(12,13)14)43(53)34-42(58-61(19,20)49(9,10)11)35-52(18,60-63(23,24)51(15,16)17)40(7)31-36(3)30-37(4)32-45-44(26-2)57-45/h25-26,29,31,37,39,41-42,44-47,54H,1-3,27-28,30,32-35H2,4-24H3/b38-29+,40-31+/t37-,39-,41+,42-,44+,45+,46+,47+,52-/m1/s1.
What are the key properties of [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
[(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate has a molecular weight of 933.59 g/mol, XLogP of 14.00, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,4R,5S,6R,9S,11R,16R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(2S,3S)-3-ethenyloxiran-2-yl]-5-hydroxy-4,11,12,16-tetramethyl-14-methylidene-7-oxoheptadec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate is sourced from PubChem (CID 135072374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).