(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione

C33H57BrO9Si2 — CID 10628756

IUPAC(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-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)C(C)=C1C3(C)C
InChIInChI=1S/C33H57BrO9Si2/c1-11-44(12-2,13-3)42-23-17-22(34)32(39,19-35)26-28-33(41-29(38)40-28)18-21(36)20(7)24(30(33,8)9)25(27(37)31(23,26)10)43-45(14-4,15-5)16-6/h21-23,25-26,28,35-36,39H,11-19H2,1-10H3/t21-,22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyYWUIWHVLAPXOQL-POVVRAOXSA-N
MW733.89 g/mol
LogP6.24
Rot. Bonds11

About (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione

(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione (PubChem CID 10628756) has the molecular formula C33H57BrO9Si2 and a molecular weight of 733.89 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione
PubChem CID10628756
Molecular FormulaC33H57BrO9Si2
Molecular Weight733.89 g/mol
Exact Mass732.27
IUPAC Name(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-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)C(C)=C1C3(C)C
InChIInChI=1S/C33H57BrO9Si2/c1-11-44(12-2,13-3)42-23-17-22(34)32(39,19-35)26-28-33(41-29(38)40-28)18-21(36)20(7)24(30(33,8)9)25(27(37)31(23,26)10)43-45(14-4,15-5)16-6/h21-23,25-26,28,35-36,39H,11-19H2,1-10H3/t21-,22-,23-,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyYWUIWHVLAPXOQL-POVVRAOXSA-N
XLogP6.24
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 56.24
H-Bond Donors ≤ 53
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-7,16-dihydroxy-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-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-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-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 58651556
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7,15-dihydroxy-13,17,20,20-tetramethyl-12-triethylsilyloxy-18-trimethylsilyl-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 140432474
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7,15-dihydroxy-13,17,20,20-tetramethyl-12-triethylsilyloxy-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 140436560
(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
(1S,6R,7S,10R,12S,13S,15R,18S)-7,15-dihydroxy-13,17,20,20-tetramethyl-12-triethylsilyloxy-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 145780026

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione?
The IUPAC name of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione (CID 10628756) is (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione.
What is the SMILES notation for (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione?
The canonical SMILES for (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-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)C(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione?
The InChIKey is YWUIWHVLAPXOQL-POVVRAOXSA-N. The full InChI is InChI=1S/C33H57BrO9Si2/c1-11-44(12-2,13-3)42-23-17-22(34)32(39,19-35)26-28-33(41-29(38)40-28)18-21(36)20(7)24(30(33,8)9)25(27(37)31(23,26)10)43-45(14-4,15-5)16-6/h21-23,25-26,28,35-36,39H,11-19H2,1-10H3/t21-,22-,23-,25+,26-,28-,31+,32-,33+/m0/s1.
What are the key properties of (1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione?
(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7,16-dihydroxy-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-dione has a molecular weight of 733.89 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 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-7,16-dihydroxy-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-dione is sourced from PubChem (CID 10628756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).