(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one

C59H104O13Si3 — CID 46944348

IUPAC(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H104O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyOHAOTNWTTTUQET-PUQCZTIOSA-N
MW1105.73 g/mol
LogP11.21
Rot. Bonds21

About (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one

(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one (PubChem CID 46944348) has the molecular formula C59H104O13Si3 and a molecular weight of 1105.73 g/mol. Its IUPAC name is (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one
PubChem CID46944348
Molecular FormulaC59H104O13Si3
Molecular Weight1105.73 g/mol
Exact Mass1104.68
IUPAC Name(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H104O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyOHAOTNWTTTUQET-PUQCZTIOSA-N
XLogP11.21
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.73
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one?
The IUPAC name of (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one (CID 46944348) is (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one.
What is the SMILES notation for (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one?
The canonical SMILES for (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one?
The InChIKey is OHAOTNWTTTUQET-PUQCZTIOSA-N. The full InChI is InChI=1S/C59H104O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-54,60H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+,54-/m1/s1.
What are the key properties of (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one?
(3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one has a molecular weight of 1105.73 g/mol, XLogP of 11.21, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,8R,9S,10S,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-10-hydroxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecan-2-one is sourced from PubChem (CID 46944348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).