[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate

C70H93O14PSi2 — CID 159962091

IUPAC[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@H](C)COC(=O)c2ccccc2)[C@H](C)C1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(=O)CP(C)(=O)OC)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC
InChIInChI=1S/C70H93O14PSi2/c1-47(45-78-68(73)49-28-18-13-19-29-49)40-59-48(2)57(60(80-59)44-62(75-9)76-10)42-50(71)41-52-38-39-58-63(79-52)67(84-87(70(6,7)8,55-34-24-16-25-35-55)56-36-26-17-27-37-56)66-65(81-58)64(61(82-66)43-51(72)46-85(12,74)77-11)83-86(69(3,4)5,53-30-20-14-21-31-53)54-32-22-15-23-33-54/h13-37,47-48,52,57-67H,38-46H2,1-12H3/t47-,48+,52+,57?,58-,59+,60-,61+,63-,64-,65-,66+,67-,85?/m0/s1
InChIKeyIQNVPCQYOZILQK-JOFJRXBUSA-N
MW1245.65 g/mol
LogP10.73
Rot. Bonds26

About [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate

[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate (PubChem CID 159962091) has the molecular formula C70H93O14PSi2 and a molecular weight of 1245.65 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
PubChem CID159962091
Molecular FormulaC70H93O14PSi2
Molecular Weight1245.65 g/mol
Exact Mass1244.58
IUPAC Name[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate
SMILESCOC(C[C@@H]1O[C@H](C[C@H](C)COC(=O)c2ccccc2)[C@H](C)C1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(=O)CP(C)(=O)OC)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC
InChIInChI=1S/C70H93O14PSi2/c1-47(45-78-68(73)49-28-18-13-19-29-49)40-59-48(2)57(60(80-59)44-62(75-9)76-10)42-50(71)41-52-38-39-58-63(79-52)67(84-87(70(6,7)8,55-34-24-16-25-35-55)56-36-26-17-27-37-56)66-65(81-58)64(61(82-66)43-51(72)46-85(12,74)77-11)83-86(69(3,4)5,53-30-20-14-21-31-53)54-32-22-15-23-33-54/h13-37,47-48,52,57-67H,38-46H2,1-12H3/t47-,48+,52+,57?,58-,59+,60-,61+,63-,64-,65-,66+,67-,85?/m0/s1
InChIKeyIQNVPCQYOZILQK-JOFJRXBUSA-N
XLogP10.73
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.65
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate with MolForge

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Related Compounds

[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-oxoethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
CID 178184720
2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate
CID 160937100
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281
2-[(1S,3R,4S,5R,7R,8S,9S)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-hydroxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 140830860
2-[(1S,3R,4S,5R,8S,9S,11R)-5-[3-(benzenesulfonyl)-4-[(5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxobutyl]-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetic acid
CID 157322178
[(2S,3R,4S,4aS,6R,7R,8aS)-2-(2-methoxypropyl)-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(1S,3R,4S,7S,8S,9R,11R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[4-[(2S,5S)-5-[(3S)-3,5-dimethylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]-2-oxo-3-phenylbutyl]-8-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 159192229
[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 174137350
(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-25-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-29-one
CID 158744455
1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one
CID 157420666
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
1-[(2S,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]-3-[(2R,3S,6S)-6-[(E,2S)-5,5-dimethyl-2-tri(propan-2-yl)silyloxyhex-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 101201670
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate (CID 159962091) is [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate is COC(C[C@@H]1O[C@H](C[C@H](C)COC(=O)c2ccccc2)[C@H](C)C1CC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CC(=O)CP(C)(=O)OC)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)OC.
What is the InChIKey of [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
The InChIKey is IQNVPCQYOZILQK-JOFJRXBUSA-N. The full InChI is InChI=1S/C70H93O14PSi2/c1-47(45-78-68(73)49-28-18-13-19-29-49)40-59-48(2)57(60(80-59)44-62(75-9)76-10)42-50(71)41-52-38-39-58-63(79-52)67(84-87(70(6,7)8,55-34-24-16-25-35-55)56-36-26-17-27-37-56)66-65(81-58)64(61(82-66)43-51(72)46-85(12,74)77-11)83-86(69(3,4)5,53-30-20-14-21-31-53)54-32-22-15-23-33-54/h13-37,47-48,52,57-67H,38-46H2,1-12H3/t47-,48+,52+,57?,58-,59+,60-,61+,63-,64-,65-,66+,67-,85?/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate?
[(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate has a molecular weight of 1245.65 g/mol, XLogP of 10.73, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[3-[methoxy(methyl)phosphoryl]-2-oxopropyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methyloxolan-2-yl]-2-methylpropyl] benzoate is sourced from PubChem (CID 159962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).