(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione

C39H71BrO9Si3 — CID 10677008

IUPAC(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C
InChIInChI=1S/C39H71BrO9Si3/c1-14-50(15-2,16-3)47-27-24-39-34(45-35(43)46-39)32-37(13,29(23-28(40)38(32,44)25-41)48-51(17-4,18-5)19-6)33(42)31(30(26(27)10)36(39,11)12)49-52(20-7,21-8)22-9/h27-29,31-32,34,41,44H,14-25H2,1-13H3/t27-,28-,29-,31+,32-,34-,37+,38-,39+/m0/s1
InChIKeySDPFPHDZHKEEDS-NQTCQEQGSA-N
MW848.15 g/mol
LogP9.27
Rot. Bonds16

About (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione

(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione (PubChem CID 10677008) has the molecular formula C39H71BrO9Si3 and a molecular weight of 848.15 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
PubChem CID10677008
Molecular FormulaC39H71BrO9Si3
Molecular Weight848.15 g/mol
Exact Mass846.36
IUPAC Name(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C
InChIInChI=1S/C39H71BrO9Si3/c1-14-50(15-2,16-3)47-27-24-39-34(45-35(43)46-39)32-37(13,29(23-28(40)38(32,44)25-41)48-51(17-4,18-5)19-6)33(42)31(30(26(27)10)36(39,11)12)49-52(20-7,21-8)22-9/h27-29,31-32,34,41,44H,14-25H2,1-13H3/t27-,28-,29-,31+,32-,34-,37+,38-,39+/m0/s1
InChIKeySDPFPHDZHKEEDS-NQTCQEQGSA-N
XLogP9.27
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.15
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione with MolForge

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Related Compounds

[(1S,5S,6S,8S,10S,11S,13R,16S)-8-bromo-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 10974674
(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12,16-trione
CID 15884753
(1S,5S,6R,7S,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)spiro[2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-7,2'-oxirane]-3,12,16-trione
CID 15884754
(1S,5S,6R,8S,10S,11S,13R)-8-bromo-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,7,12,16-tetrone
CID 134841633
[(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 138965354
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 58651555
(1R,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-12,15,18-tris(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 88338093
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-12,15-bis(triethylsilyloxy)-18-trimethylsilyl-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 140432463
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-12,15-bis(triethylsilyloxy)-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 140432473
(1S,5S,6R,7R,8R,10S,11S,13R,16S)-7-ethyl-7,8-dihydroxy-11,15,18,18-tetramethyl-10,13-bis(triethylsilyloxy)-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
CID 140449622
(1S,5S,6R,7R,8R,10S,11S,13R,16S)-7-ethyl-7,8,13-trihydroxy-11,15,18,18-tetramethyl-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione
CID 140449623
[(1S,5S,6R,7R,8R,10S,11S,13R,16S)-7-ethyl-8-hydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10,13-bis(triethylsilyloxy)-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl] acetate
CID 140452107

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione?
The IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione (CID 10677008) is (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione.
What is the SMILES notation for (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione?
The canonical SMILES for (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H](Br)[C@@](O)(CO)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](CC)(CC)CC)C(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione?
The InChIKey is SDPFPHDZHKEEDS-NQTCQEQGSA-N. The full InChI is InChI=1S/C39H71BrO9Si3/c1-14-50(15-2,16-3)47-27-24-39-34(45-35(43)46-39)32-37(13,29(23-28(40)38(32,44)25-41)48-51(17-4,18-5)19-6)33(42)31(30(26(27)10)36(39,11)12)49-52(20-7,21-8)22-9/h27-29,31-32,34,41,44H,14-25H2,1-13H3/t27-,28-,29-,31+,32-,34-,37+,38-,39+/m0/s1.
What are the key properties of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione?
(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione has a molecular weight of 848.15 g/mol, XLogP of 9.27, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-ene-3,12-dione is sourced from PubChem (CID 10677008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).