(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

C45H78O7SSi2 — CID 11285870

IUPAC(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
SMILESCCC(=C/[C@H](C)CC(C(O)/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)S(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1
InChIInChI=1S/C45H78O7SSi2/c1-17-33(4)43(52-55(15,16)45(8,9)10)36(7)44(51-54(12,13)14)35(6)31-34(5)42(46)40(53(47,48)39-24-20-19-21-25-39)30-32(3)29-37(18-2)27-28-38-23-22-26-41(49-11)50-38/h19-22,24-29,31-33,35-36,38,40-44,46H,17-18,23,30H2,1-16H3/b28-27+,34-31+,37-29-/t32-,33-,35+,36-,38+,40?,41+,42?,43+,44-/m0/s1
InChIKeyXPTWPQCBBWRYGS-ZSYJVWCMSA-N
MW819.35 g/mol
LogP11.30
Rot. Bonds21

About (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

(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 (PubChem CID 11285870) has the molecular formula C45H78O7SSi2 and a molecular weight of 819.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11285870
Molecular FormulaC45H78O7SSi2
Molecular Weight819.35 g/mol
Exact Mass818.50
IUPAC Name(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
SMILESCCC(=C/[C@H](C)CC(C(O)/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)S(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1
InChIInChI=1S/C45H78O7SSi2/c1-17-33(4)43(52-55(15,16)45(8,9)10)36(7)44(51-54(12,13)14)35(6)31-34(5)42(46)40(53(47,48)39-24-20-19-21-25-39)30-32(3)29-37(18-2)27-28-38-23-22-26-41(49-11)50-38/h19-22,24-29,31-33,35-36,38,40-44,46H,17-18,23,30H2,1-16H3/b28-27+,34-31+,37-29-/t32-,33-,35+,36-,38+,40?,41+,42?,43+,44-/m0/s1
InChIKeyXPTWPQCBBWRYGS-ZSYJVWCMSA-N
XLogP11.30
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (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 with MolForge

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Related Compounds

(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
(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
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
[(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
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
[(Z,2R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-enyl]-triphenylphosphanium
CID 11158546
(3R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
CID 123156116
[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane
CID 101266693
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(E,5S,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloct-3-en-2-ol
CID 11732481

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=C/[C@H](C)CC(C(O)/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)S(=O)(=O)c1ccccc1)/C=C/[C@H]1CC=C[C@H](OC)O1.
What is the InChIKey of (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?
The InChIKey is XPTWPQCBBWRYGS-ZSYJVWCMSA-N. The full InChI is InChI=1S/C45H78O7SSi2/c1-17-33(4)43(52-55(15,16)45(8,9)10)36(7)44(51-54(12,13)14)35(6)31-34(5)42(46)40(53(47,48)39-24-20-19-21-25-39)30-32(3)29-37(18-2)27-28-38-23-22-26-41(49-11)50-38/h19-22,24-29,31-33,35-36,38,40-44,46H,17-18,23,30H2,1-16H3/b28-27+,34-31+,37-29-/t32-,33-,35+,36-,38+,40?,41+,42?,43+,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 819.35 g/mol, XLogP of 11.30, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11285870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).