[(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

C27H33BrO8 — CID 122546502

IUPAC[(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
SMILESC=C(Br)C[C@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CCO)CC[C@@H]1O[C@H]4C3O2)OC(=O)c1ccccc1
InChIInChI=1S/C27H33BrO8/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/h2-6,17-25,29H,1,7-14H2/t17-,18+,19+,20-,21+,22?,23+,24-,25+,27+/m1/s1
InChIKeyOCWLDNNITDKWJH-HKPKUKJUSA-N
MW565.46 g/mol
LogP3.64
Rot. Bonds9

About [(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

[(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 (PubChem CID 122546502) has the molecular formula C27H33BrO8 and a molecular weight of 565.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122546502
Molecular FormulaC27H33BrO8
Molecular Weight565.46 g/mol
Exact Mass564.14
IUPAC Name[(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
SMILESC=C(Br)C[C@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CCO)CC[C@@H]1O[C@H]4C3O2)OC(=O)c1ccccc1
InChIInChI=1S/C27H33BrO8/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/h2-6,17-25,29H,1,7-14H2/t17-,18+,19+,20-,21+,22?,23+,24-,25+,27+/m1/s1
InChIKeyOCWLDNNITDKWJH-HKPKUKJUSA-N
XLogP3.64
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 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
[(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,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
[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
[(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
[(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
[(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-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
[(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
7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one
CID 123481437
1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
CID 158804152

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(Br)C[C@H](CC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CCO)CC[C@@H]1O[C@H]4C3O2)OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is OCWLDNNITDKWJH-HKPKUKJUSA-N. The full InChI is InChI=1S/C27H33BrO8/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/h2-6,17-25,29H,1,7-14H2/t17-,18+,19+,20-,21+,22?,23+,24-,25+,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 565.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122546502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).