[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate

C33H45Br3O15 — CID 10843474

IUPAC[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate
SMILESC[C@@H]1OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@@H]1CC[C@H]2COC(=O)CBr
InChIInChI=1S/C33H45Br3O15/c1-16-22-7-4-19(13-43-25(37)10-34)29(49-22)32(41)47-18(3)24-9-6-21(15-45-27(39)12-36)30(51-24)33(42)48-17(2)23-8-5-20(14-44-26(38)11-35)28(50-23)31(40)46-16/h16-24,28-30H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+,28-,29-,30-/m0/s1
InChIKeyJGKWFLFJRAMDOZ-ZDOLZLBRSA-N
MW921.42 g/mol
LogP3.10
Rot. Bonds9

About [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate

[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate (PubChem CID 10843474) has the molecular formula C33H45Br3O15 and a molecular weight of 921.42 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate
PubChem CID10843474
Molecular FormulaC33H45Br3O15
Molecular Weight921.42 g/mol
Exact Mass918.03
IUPAC Name[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate
SMILESC[C@@H]1OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@@H]1CC[C@H]2COC(=O)CBr
InChIInChI=1S/C33H45Br3O15/c1-16-22-7-4-19(13-43-25(37)10-34)29(49-22)32(41)47-18(3)24-9-6-21(15-45-27(39)12-36)30(51-24)33(42)48-17(2)23-8-5-20(14-44-26(38)11-35)28(50-23)31(40)46-16/h16-24,28-30H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+,28-,29-,30-/m0/s1
InChIKeyJGKWFLFJRAMDOZ-ZDOLZLBRSA-N
XLogP3.10
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
CID 141017018
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 12647646
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,3,4,4-tetramethylpentanoate
CID 118214255
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
[(2R,3R,4S)-2,4-dimethyl-5-oxooxolan-3-yl]methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 139583260
dimethyl (1R,2S,3S,6S,7S,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 124924949
dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 98504107

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate?
The IUPAC name of [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate (CID 10843474) is [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate?
The canonical SMILES for [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate is C[C@@H]1OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@H](CC[C@H]2COC(=O)CBr)[C@H](C)OC(=O)[C@H]2O[C@@H]1CC[C@H]2COC(=O)CBr.
What is the InChIKey of [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate?
The InChIKey is JGKWFLFJRAMDOZ-ZDOLZLBRSA-N. The full InChI is InChI=1S/C33H45Br3O15/c1-16-22-7-4-19(13-43-25(37)10-34)29(49-22)32(41)47-18(3)24-9-6-21(15-45-27(39)12-36)30(51-24)33(42)48-17(2)23-8-5-20(14-44-26(38)11-35)28(50-23)31(40)46-16/h16-24,28-30H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+,28-,29-,30-/m0/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate?
[(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate has a molecular weight of 921.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10S,13S,14S,17R,18S,21S,22S)-14,22-bis[(2-bromoacetyl)oxymethyl]-2,10,18-trimethyl-4,12,20-trioxo-3,11,19,25,26,27-hexaoxatetracyclo[19.3.1.15,9.113,17]heptacosan-6-yl]methyl 2-bromoacetate is sourced from PubChem (CID 10843474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).