[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C84H139O17PSi4 — CID 135049711

IUPAC[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC(=O)CP(=O)(OC)OC)O1
InChIInChI=1S/C84H139O17PSi4/c1-62(46-40-36-34-32-30-29-31-33-35-37-45-53-85)77(101-105(27,28)80(10,11)12)63(2)64(3)93-76(87)57-67-55-66(94-82(16,17)95-67)51-52-72(99-103(23,24)78(4,5)6)74-56-68(96-83(18,19)97-74)58-84(89-20)59-75(100-104(25,26)79(7,8)9)71(73(98-84)54-65(86)61-102(88,90-21)91-22)60-92-106(81(13,14)15,69-47-41-38-42-48-69)70-49-43-39-44-50-70/h29-50,53,62-64,66-68,71-75,77H,51-52,54-61H2,1-28H3/b31-29+,32-30+,35-33+,36-34+,45-37+,46-40+/t62-,63-,64-,66+,67+,68-,71-,72+,73-,74+,75-,77+,84+/m0/s1
InChIKeyXYFHLPGDCMDZOM-JWUHFGTPSA-N
MW1564.34 g/mol
LogP19.05
Rot. Bonds37

About [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 135049711) has the molecular formula C84H139O17PSi4 and a molecular weight of 1564.34 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID135049711
Molecular FormulaC84H139O17PSi4
Molecular Weight1564.34 g/mol
Exact Mass1562.88
IUPAC Name[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC(=O)CP(=O)(OC)OC)O1
InChIInChI=1S/C84H139O17PSi4/c1-62(46-40-36-34-32-30-29-31-33-35-37-45-53-85)77(101-105(27,28)80(10,11)12)63(2)64(3)93-76(87)57-67-55-66(94-82(16,17)95-67)51-52-72(99-103(23,24)78(4,5)6)74-56-68(96-83(18,19)97-74)58-84(89-20)59-75(100-104(25,26)79(7,8)9)71(73(98-84)54-65(86)61-102(88,90-21)91-22)60-92-106(81(13,14)15,69-47-41-38-42-48-69)70-49-43-39-44-50-70/h29-50,53,62-64,66-68,71-75,77H,51-52,54-61H2,1-28H3/b31-29+,32-30+,35-33+,36-34+,45-37+,46-40+/t62-,63-,64-,66+,67+,68-,71-,72+,73-,74+,75-,77+,84+/m0/s1
InChIKeyXYFHLPGDCMDZOM-JWUHFGTPSA-N
XLogP19.05
TPSA188.27 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.34
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
CID 10653386
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017
N-[2-[(4R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethylidene]hydroxylamine
CID 134970408
(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
CID 122386118
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]propanoate
CID 10918838
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015
methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate
CID 10258677
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propan-1-ol
CID 122220290
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]oxolan-2-one
CID 11005929

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 135049711) is [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CC(=O)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CC(=O)CP(=O)(OC)OC)O1.
What is the InChIKey of [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is XYFHLPGDCMDZOM-JWUHFGTPSA-N. The full InChI is InChI=1S/C84H139O17PSi4/c1-62(46-40-36-34-32-30-29-31-33-35-37-45-53-85)77(101-105(27,28)80(10,11)12)63(2)64(3)93-76(87)57-67-55-66(94-82(16,17)95-67)51-52-72(99-103(23,24)78(4,5)6)74-56-68(96-83(18,19)97-74)58-84(89-20)59-75(100-104(25,26)79(7,8)9)71(73(98-84)54-65(86)61-102(88,90-21)91-22)60-92-106(81(13,14)15,69-47-41-38-42-48-69)70-49-43-39-44-50-70/h29-50,53,62-64,66-68,71-75,77H,51-52,54-61H2,1-28H3/b31-29+,32-30+,35-33+,36-34+,45-37+,46-40+/t62-,63-,64-,66+,67+,68-,71-,72+,73-,74+,75-,77+,84+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 1564.34 g/mol, XLogP of 19.05, 37 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 135049711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).