[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate

C67H130IO14PSi4 — CID 162397876

IUPAC[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)O[C@@H](C(C)C)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C67H130IO14PSi4/c1-31-72-83(71,73-32-2)50(6)61(70)74-60(48(3)4)49(5)59-47-56(77-67(21,22)78-59)46-55-43-52(75-66(19,20)76-55)38-36-39-54(80-85(25,26)63(10,11)12)45-58(82-87(29,30)65(16,17)18)42-51(69)41-57(81-86(27,28)64(13,14)15)44-53(37-34-33-35-40-68)79-84(23,24)62(7,8)9/h33-36,39-40,48-50,52-60H,31-32,37-38,41-47H2,1-30H3/b34-33+,39-36+,40-35+/t49-,50?,52+,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
InChIKeyAPDFSTCAPUILHT-VYSWDMMXSA-N
MW1429.98 g/mol
LogP19.59
Rot. Bonds34

About [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate

[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate (PubChem CID 162397876) has the molecular formula C67H130IO14PSi4 and a molecular weight of 1429.98 g/mol. Its IUPAC name is [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate
PubChem CID162397876
Molecular FormulaC67H130IO14PSi4
Molecular Weight1429.98 g/mol
Exact Mass1428.73
IUPAC Name[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate
SMILESCCOP(=O)(OCC)C(C)C(=O)O[C@@H](C(C)C)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C67H130IO14PSi4/c1-31-72-83(71,73-32-2)50(6)61(70)74-60(48(3)4)49(5)59-47-56(77-67(21,22)78-59)46-55-43-52(75-66(19,20)76-55)38-36-39-54(80-85(25,26)63(10,11)12)45-58(82-87(29,30)65(16,17)18)42-51(69)41-57(81-86(27,28)64(13,14)15)44-53(37-34-33-35-40-68)79-84(23,24)62(7,8)9/h33-36,39-40,48-50,52-60H,31-32,37-38,41-47H2,1-30H3/b34-33+,39-36+,40-35+/t49-,50?,52+,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1
InChIKeyAPDFSTCAPUILHT-VYSWDMMXSA-N
XLogP19.59
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.98
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate?
The IUPAC name of [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate (CID 162397876) is [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate.
What is the SMILES notation for [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate?
The canonical SMILES for [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate is CCOP(=O)(OCC)C(C)C(=O)O[C@@H](C(C)C)[C@@H](C)[C@@H]1C[C@H](C[C@H]2C[C@@H](C/C=C/[C@@H](C[C@H](CC(=O)C[C@H](C[C@@H](C/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate?
The InChIKey is APDFSTCAPUILHT-VYSWDMMXSA-N. The full InChI is InChI=1S/C67H130IO14PSi4/c1-31-72-83(71,73-32-2)50(6)61(70)74-60(48(3)4)49(5)59-47-56(77-67(21,22)78-59)46-55-43-52(75-66(19,20)76-55)38-36-39-54(80-85(25,26)63(10,11)12)45-58(82-87(29,30)65(16,17)18)42-51(69)41-57(81-86(27,28)64(13,14)15)44-53(37-34-33-35-40-68)79-84(23,24)62(7,8)9/h33-36,39-40,48-50,52-60H,31-32,37-38,41-47H2,1-30H3/b34-33+,39-36+,40-35+/t49-,50?,52+,53+,54-,55+,56-,57+,58-,59-,60-/m0/s1.
What are the key properties of [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate?
[(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate has a molecular weight of 1429.98 g/mol, XLogP of 19.59, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(4S,6S)-6-[[(4R,6R)-2,2-dimethyl-6-[(2E,4R,6R,10S,12R,14E,16E)-4,6,10,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-8-oxoheptadeca-2,14,16-trienyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-methylpentan-3-yl] 2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 162397876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).