(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one

C140H242O22Si6 — CID 158202725

IUPAC(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C70H122O11Si3.C70H120O11Si3/c2*1-25-27-29-58-49(7)65(80-83(21,22)69(12,13)14)67(81-84(23,24)70(15,16)17)66(78-58)59(79-82(19,20)68(9,10)11)38-33-52(71)32-36-54-41-46(4)57(74-54)39-37-55-40-45(3)48(6)60(75-55)43-62-63(73-44-51-30-34-53(72-18)35-31-51)50(8)64-61(76-62)42-47(5)56(77-64)28-26-2/h25,30-31,33-35,38,45,47,49-50,52,54-67,71H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3;25,30-31,33-35,38,45,47,49-50,54-67H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3/b2*38-33+/t45-,47-,49+,50-,52?,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+;45-,47-,49+,50-,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+/m11/s1
InChIKeyGBDBLMDZNUBJCT-KZVUKBPKSA-N
MW2445.97 g/mol
LogP34.31
Rot. Bonds52

About (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one

(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (PubChem CID 158202725) has the molecular formula C140H242O22Si6 and a molecular weight of 2445.97 g/mol. Its IUPAC name is (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.

Molecular Properties

Compound Name(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
PubChem CID158202725
Molecular FormulaC140H242O22Si6
Molecular Weight2445.97 g/mol
Exact Mass2443.64
IUPAC Name(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C70H122O11Si3.C70H120O11Si3/c2*1-25-27-29-58-49(7)65(80-83(21,22)69(12,13)14)67(81-84(23,24)70(15,16)17)66(78-58)59(79-82(19,20)68(9,10)11)38-33-52(71)32-36-54-41-46(4)57(74-54)39-37-55-40-45(3)48(6)60(75-55)43-62-63(73-44-51-30-34-53(72-18)35-31-51)50(8)64-61(76-62)42-47(5)56(77-64)28-26-2/h25,30-31,33-35,38,45,47,49-50,52,54-67,71H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3;25,30-31,33-35,38,45,47,49-50,54-67H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3/b2*38-33+/t45-,47-,49+,50-,52?,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+;45-,47-,49+,50-,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+/m11/s1
InChIKeyGBDBLMDZNUBJCT-KZVUKBPKSA-N
XLogP34.31
TPSA221.90 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds52
Heavy Atoms168
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002445.97
LogP ≤ 534.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The IUPAC name of (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (CID 158202725) is (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.
What is the SMILES notation for (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The canonical SMILES for (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(O)CC[C@H]2CC(=C)[C@H](CCC3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OCc4ccc(OC)cc4)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
The InChIKey is GBDBLMDZNUBJCT-KZVUKBPKSA-N. The full InChI is InChI=1S/C70H122O11Si3.C70H120O11Si3/c2*1-25-27-29-58-49(7)65(80-83(21,22)69(12,13)14)67(81-84(23,24)70(15,16)17)66(78-58)59(79-82(19,20)68(9,10)11)38-33-52(71)32-36-54-41-46(4)57(74-54)39-37-55-40-45(3)48(6)60(75-55)43-62-63(73-44-51-30-34-53(72-18)35-31-51)50(8)64-61(76-62)42-47(5)56(77-64)28-26-2/h25,30-31,33-35,38,45,47,49-50,52,54-67,71H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3;25,30-31,33-35,38,45,47,49-50,54-67H,1,4,6,26-29,32,36-37,39-44H2,2-3,5,7-24H3/b2*38-33+/t45-,47-,49+,50-,52?,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+;45-,47-,49+,50-,54+,55?,56-,57+,58+,59+,60-,61+,62?,63-,64+,65+,66+,67+/m11/s1.
What are the key properties of (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?
(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one has a molecular weight of 2445.97 g/mol, XLogP of 34.31, 52 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is sourced from PubChem (CID 158202725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).