[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate

C35H60O8Si2 — CID 25089949

IUPAC[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate
SMILESCO[C@@H]1C[C@H]2[C@]3(C)OC[C@@]24[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H](C[C@H]4O1)C(C)=CC(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C35H60O8Si2/c1-20-16-23(37)29(40-21(2)36)33(9)22(20)17-25-35-19-39-34(10,24(35)18-26(38-11)41-25)30(43-45(14,15)32(6,7)8)27(28(33)35)42-44(12,13)31(3,4)5/h16,22,24-30H,17-19H2,1-15H3/t22-,24-,25+,26-,27+,28+,29-,30-,33-,34-,35+/m0/s1
InChIKeyHDCDMKHYWJGENF-GNUGXOCUSA-N
MW665.03 g/mol
LogP7.04
Rot. Bonds6

About [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate

[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate (PubChem CID 25089949) has the molecular formula C35H60O8Si2 and a molecular weight of 665.03 g/mol. Its IUPAC name is [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate
PubChem CID25089949
Molecular FormulaC35H60O8Si2
Molecular Weight665.03 g/mol
Exact Mass664.38
IUPAC Name[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate
SMILESCO[C@@H]1C[C@H]2[C@]3(C)OC[C@@]24[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H](C[C@H]4O1)C(C)=CC(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C35H60O8Si2/c1-20-16-23(37)29(40-21(2)36)33(9)22(20)17-25-35-19-39-34(10,24(35)18-26(38-11)41-25)30(43-45(14,15)32(6,7)8)27(28(33)35)42-44(12,13)31(3,4)5/h16,22,24-30H,17-19H2,1-15H3/t22-,24-,25+,26-,27+,28+,29-,30-,33-,34-,35+/m0/s1
InChIKeyHDCDMKHYWJGENF-GNUGXOCUSA-N
XLogP7.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.03
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate with MolForge

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Related Compounds

[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
CID 21144803
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
CID 101152210
[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
CID 101384355
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
CID 10699730
(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
CID 162859131
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
CID 24788005
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate?
The IUPAC name of [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate (CID 25089949) is [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate?
The canonical SMILES for [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate is CO[C@@H]1C[C@H]2[C@]3(C)OC[C@@]24[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H](C[C@H]4O1)C(C)=CC(=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate?
The InChIKey is HDCDMKHYWJGENF-GNUGXOCUSA-N. The full InChI is InChI=1S/C35H60O8Si2/c1-20-16-23(37)29(40-21(2)36)33(9)22(20)17-25-35-19-39-34(10,24(35)18-26(38-11)41-25)30(43-45(14,15)32(6,7)8)27(28(33)35)42-44(12,13)31(3,4)5/h16,22,24-30H,17-19H2,1-15H3/t22-,24-,25+,26-,27+,28+,29-,30-,33-,34-,35+/m0/s1.
What are the key properties of [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate?
[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate has a molecular weight of 665.03 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate is sourced from PubChem (CID 25089949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).