(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

C38H68O4Si — CID 11273549

IUPAC(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
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C38H68O4Si/c1-15-30(7)37(42-43(13,14)38(10,11)12)32(9)36(39)31(8)25-28(5)19-17-20-29(6)26-33(16-2)23-24-34-21-18-22-35(41-34)40-27(3)4/h17-19,22-27,29-32,34-37,39H,15-16,20-21H2,1-14H3/b19-17+,24-23+,28-25+,33-26-/t29-,30+,31-,32-,34-,35-,36+,37-/m1/s1
InChIKeyYBKQVTVMAJGJMA-PRYABYDUSA-N
MW617.04 g/mol
LogP10.57
Rot. Bonds17

About (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

(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 (PubChem CID 11273549) has the molecular formula C38H68O4Si and a molecular weight of 617.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11273549
Molecular FormulaC38H68O4Si
Molecular Weight617.04 g/mol
Exact Mass616.49
IUPAC Name(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
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C38H68O4Si/c1-15-30(7)37(42-43(13,14)38(10,11)12)32(9)36(39)31(8)25-28(5)19-17-20-29(6)26-33(16-2)23-24-34-21-18-22-35(41-34)40-27(3)4/h17-19,22-27,29-32,34-37,39H,15-16,20-21H2,1-14H3/b19-17+,24-23+,28-25+,33-26-/t29-,30+,31-,32-,34-,35-,36+,37-/m1/s1
InChIKeyYBKQVTVMAJGJMA-PRYABYDUSA-N
XLogP10.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.04
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (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 with MolForge

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Related Compounds

(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
(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
(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
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
CID 66524636
[(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
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
ethyl (E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 10949401
[(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
(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
[(1R,2S,3R,4R,5E,7E)-1-[(2S)-butan-2-yl]-2,4,6-trimethyl-8-tributylstannyl-3-trimethylsilyloxyocta-5,7-dienoxy]-tert-butyl-dimethylsilane
CID 11061557
(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (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?
The InChIKey is YBKQVTVMAJGJMA-PRYABYDUSA-N. The full InChI is InChI=1S/C38H68O4Si/c1-15-30(7)37(42-43(13,14)38(10,11)12)32(9)36(39)31(8)25-28(5)19-17-20-29(6)26-33(16-2)23-24-34-21-18-22-35(41-34)40-27(3)4/h17-19,22-27,29-32,34-37,39H,15-16,20-21H2,1-14H3/b19-17+,24-23+,28-25+,33-26-/t29-,30+,31-,32-,34-,35-,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.04 g/mol, XLogP of 10.57, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11273549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).