(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one

C54H70O9Si2 — CID 10941996

IUPAC(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CC[C@H]3O[C@H]4C[C@H]5OCCC[C@@H]5O[C@@H]4C(=O)C[C@H](O)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H70O9Si2/c1-53(2,3)64(38-20-11-7-12-21-38,39-22-13-8-14-23-39)58-36-51-49(63-65(54(4,5)6,40-24-15-9-16-25-40)41-26-17-10-18-27-41)35-48-45(60-51)30-29-44-47(61-48)33-37(55)32-42(56)52-50(59-44)34-46-43(62-52)28-19-31-57-46/h7-18,20-27,37,43-52,55H,19,28-36H2,1-6H3/t37-,43-,44+,45-,46+,47-,48+,49-,50-,51+,52+/m0/s1
InChIKeyMVDDQGBMIOELGN-IMXFAKBSSA-N
MW919.32 g/mol
LogP7.03
Rot. Bonds9

About (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one

(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one (PubChem CID 10941996) has the molecular formula C54H70O9Si2 and a molecular weight of 919.32 g/mol. Its IUPAC name is (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one.

Molecular Properties

Compound Name(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one
PubChem CID10941996
Molecular FormulaC54H70O9Si2
Molecular Weight919.32 g/mol
Exact Mass918.46
IUPAC Name(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CC[C@H]3O[C@H]4C[C@H]5OCCC[C@@H]5O[C@@H]4C(=O)C[C@H](O)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H70O9Si2/c1-53(2,3)64(38-20-11-7-12-21-38,39-22-13-8-14-23-39)58-36-51-49(63-65(54(4,5)6,40-24-15-9-16-25-40)41-26-17-10-18-27-41)35-48-45(60-51)30-29-44-47(61-48)33-37(55)32-42(56)52-50(59-44)34-46-43(62-52)28-19-31-57-46/h7-18,20-27,37,43-52,55H,19,28-36H2,1-6H3/t37-,43-,44+,45-,46+,47-,48+,49-,50-,51+,52+/m0/s1
InChIKeyMVDDQGBMIOELGN-IMXFAKBSSA-N
XLogP7.03
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.32
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one?
The IUPAC name of (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one (CID 10941996) is (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one.
What is the SMILES notation for (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one?
The canonical SMILES for (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one is CC(C)(C)[Si](OC[C@H]1O[C@H]2CC[C@H]3O[C@H]4C[C@H]5OCCC[C@@H]5O[C@@H]4C(=O)C[C@H](O)C[C@@H]3O[C@@H]2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one?
The InChIKey is MVDDQGBMIOELGN-IMXFAKBSSA-N. The full InChI is InChI=1S/C54H70O9Si2/c1-53(2,3)64(38-20-11-7-12-21-38,39-22-13-8-14-23-39)58-36-51-49(63-65(54(4,5)6,40-24-15-9-16-25-40)41-26-17-10-18-27-41)35-48-45(60-51)30-29-44-47(61-48)33-37(55)32-42(56)52-50(59-44)34-46-43(62-52)28-19-31-57-46/h7-18,20-27,37,43-52,55H,19,28-36H2,1-6H3/t37-,43-,44+,45-,46+,47-,48+,49-,50-,51+,52+/m0/s1.
What are the key properties of (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one?
(1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one has a molecular weight of 919.32 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,10S,12S,15R,17S,19R,21S,22R,24S)-21-[tert-butyl(diphenyl)silyl]oxy-22-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-hydroxy-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-13-one is sourced from PubChem (CID 10941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).