[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate

C27H31BrO8 — CID 118050265

IUPAC[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
SMILESC=C(Br)C[C@@H](CC[C@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC=O)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1
InChIInChI=1S/C27H31BrO8/c1-15(28)13-18(32-26(30)16-5-3-2-4-6-16)9-11-27-14-20-22(35-27)23-24(34-20)25(36-27)21-19(33-23)8-7-17(31-21)10-12-29/h2-6,12,17-25H,1,7-11,13-14H2/t17-,18-,19+,20-,21+,22+,23+,24-,25+,27-/m1/s1
InChIKeyAWFYGQGYNIAJHT-QBHFGDJASA-N
MW563.44 g/mol
LogP3.85
Rot. Bonds9

About [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate

[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate (PubChem CID 118050265) has the molecular formula C27H31BrO8 and a molecular weight of 563.44 g/mol. Its IUPAC name is [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
PubChem CID118050265
Molecular FormulaC27H31BrO8
Molecular Weight563.44 g/mol
Exact Mass562.12
IUPAC Name[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
SMILESC=C(Br)C[C@@H](CC[C@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC=O)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1
InChIInChI=1S/C27H31BrO8/c1-15(28)13-18(32-26(30)16-5-3-2-4-6-16)9-11-27-14-20-22(35-27)23-24(34-20)25(36-27)21-19(33-23)8-7-17(31-21)10-12-29/h2-6,12,17-25H,1,7-11,13-14H2/t17-,18-,19+,20-,21+,22+,23+,24-,25+,27-/m1/s1
InChIKeyAWFYGQGYNIAJHT-QBHFGDJASA-N
XLogP3.85
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate with MolForge

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Related Compounds

[(3S)-5-bromo-1-[(2S,9R,12S)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 166933139
[(3R)-5-bromo-1-[(2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122545229
[(3S)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122546502
[(3R)-5-bromo-1-[(2S,9R,12S,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 146409148
[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 174137350
[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
CID 144841308
[(3R)-1-[(2S,4R,7S,9R,10S,12S,16R)-4-[3-(benzenesulfonyl)-3-[(2S,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-2-hydroxypropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]-5-bromohex-5-en-3-yl] benzoate
CID 160866462
[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
CID 122545230
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
[2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate
CID 145435216
methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 23281224
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?
The IUPAC name of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate (CID 118050265) is [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate.
What is the SMILES notation for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?
The canonical SMILES for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate is C=C(Br)C[C@@H](CC[C@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC=O)CC[C@@H]1O[C@H]4[C@H]3O2)OC(=O)c1ccccc1.
What is the InChIKey of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?
The InChIKey is AWFYGQGYNIAJHT-QBHFGDJASA-N. The full InChI is InChI=1S/C27H31BrO8/c1-15(28)13-18(32-26(30)16-5-3-2-4-6-16)9-11-27-14-20-22(35-27)23-24(34-20)25(36-27)21-19(33-23)8-7-17(31-21)10-12-29/h2-6,12,17-25H,1,7-11,13-14H2/t17-,18-,19+,20-,21+,22+,23+,24-,25+,27-/m1/s1.
What are the key properties of [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate?
[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate has a molecular weight of 563.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate is sourced from PubChem (CID 118050265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).