(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one

C64H96O11SSi — CID 10653757

IUPAC(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@@H]1CC[C@@H]([C@@H](CCCCC(=O)C(CCCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)S(=O)(=O)c2ccccc2)OCOCc2ccccc2)O1
InChIInChI=1S/C64H96O11SSi/c1-7-8-9-10-11-12-13-14-15-28-43-59(72-51-69-6)61-46-47-62(75-61)60(73-52-70-48-53-33-20-16-21-34-53)44-31-30-42-58(65)63(76(66,67)55-36-22-17-23-37-55)45-32-29-35-54(71-50-68-5)49-74-77(64(2,3)4,56-38-24-18-25-39-56)57-40-26-19-27-41-57/h16-27,33-34,36-41,54,59-63H,7-15,28-32,35,42-52H2,1-6H3/t54-,59-,60-,61+,62+,63?/m1/s1
InChIKeyCZJIJXSTJNRLOE-SUPBDHATSA-N
MW1101.61 g/mol
LogP13.49
Rot. Bonds42

About (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one

(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one (PubChem CID 10653757) has the molecular formula C64H96O11SSi and a molecular weight of 1101.61 g/mol. Its IUPAC name is (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one.

Molecular Properties

Compound Name(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
PubChem CID10653757
Molecular FormulaC64H96O11SSi
Molecular Weight1101.61 g/mol
Exact Mass1100.64
IUPAC Name(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@@H]1CC[C@@H]([C@@H](CCCCC(=O)C(CCCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)S(=O)(=O)c2ccccc2)OCOCc2ccccc2)O1
InChIInChI=1S/C64H96O11SSi/c1-7-8-9-10-11-12-13-14-15-28-43-59(72-51-69-6)61-46-47-62(75-61)60(73-52-70-48-53-33-20-16-21-34-53)44-31-30-42-58(65)63(76(66,67)55-36-22-17-23-37-55)45-32-29-35-54(71-50-68-5)49-74-77(64(2,3)4,56-38-24-18-25-39-56)57-40-26-19-27-41-57/h16-27,33-34,36-41,54,59-63H,7-15,28-32,35,42-52H2,1-6H3/t54-,59-,60-,61+,62+,63?/m1/s1
InChIKeyCZJIJXSTJNRLOE-SUPBDHATSA-N
XLogP13.49
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.61
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(methoxymethoxymethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830730
(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262211
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
2-[(2R,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844712
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
(4S,5E,6S,7R)-1-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2,2-dimethyl-7-(phenylmethoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 139249786
[benzenesulfinyl-[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]methyl]-trimethylsilane
CID 10483435
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
CID 10964213
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 10995735

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one?
The IUPAC name of (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one (CID 10653757) is (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one.
What is the SMILES notation for (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one?
The canonical SMILES for (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one is CCCCCCCCCCCC[C@@H](OCOC)[C@@H]1CC[C@@H]([C@@H](CCCCC(=O)C(CCCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)S(=O)(=O)c2ccccc2)OCOCc2ccccc2)O1.
What is the InChIKey of (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one?
The InChIKey is CZJIJXSTJNRLOE-SUPBDHATSA-N. The full InChI is InChI=1S/C64H96O11SSi/c1-7-8-9-10-11-12-13-14-15-28-43-59(72-51-69-6)61-46-47-62(75-61)60(73-52-70-48-53-33-20-16-21-34-53)44-31-30-42-58(65)63(76(66,67)55-36-22-17-23-37-55)45-32-29-35-54(71-50-68-5)49-74-77(64(2,3)4,56-38-24-18-25-39-56)57-40-26-19-27-41-57/h16-27,33-34,36-41,54,59-63H,7-15,28-32,35,42-52H2,1-6H3/t54-,59-,60-,61+,62+,63?/m1/s1.
What are the key properties of (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one?
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one has a molecular weight of 1101.61 g/mol, XLogP of 13.49, 42 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one is sourced from PubChem (CID 10653757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).