methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate

C31H53BrO9Si — CID 11227706

IUPACmethyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate
SMILESCOC(=O)CC/C=C/C[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](/C=C(Br)/C=C/C=C/CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H53BrO9Si/c1-22-27(36-6)28(37-7)29(38-8)30(39-22)40-24(18-14-11-15-19-26(34)35-5)25(41-42(9,10)31(2,3)4)21-23(32)17-13-12-16-20-33/h11-14,16-17,21-22,24-25,27-30,33H,15,18-20H2,1-10H3/b14-11+,16-12+,17-13+,23-21-/t22-,24-,25+,27-,28+,29+,30-/m0/s1
InChIKeyRAYKRCLCYFMLCV-UOMIGVNESA-N
MW677.75 g/mol
LogP5.83
Rot. Bonds17

About methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate

methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate (PubChem CID 11227706) has the molecular formula C31H53BrO9Si and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate
PubChem CID11227706
Molecular FormulaC31H53BrO9Si
Molecular Weight677.75 g/mol
Exact Mass676.26
IUPAC Namemethyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate
SMILESCOC(=O)CC/C=C/C[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](/C=C(Br)/C=C/C=C/CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H53BrO9Si/c1-22-27(36-6)28(37-7)29(38-8)30(39-22)40-24(18-14-11-15-19-26(34)35-5)25(41-42(9,10)31(2,3)4)21-23(32)17-13-12-16-20-33/h11-14,16-17,21-22,24-25,27-30,33H,15,18-20H2,1-10H3/b14-11+,16-12+,17-13+,23-21-/t22-,24-,25+,27-,28+,29+,30-/m0/s1
InChIKeyRAYKRCLCYFMLCV-UOMIGVNESA-N
XLogP5.83
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate?
The IUPAC name of methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate (CID 11227706) is methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate.
What is the SMILES notation for methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate?
The canonical SMILES for methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate is COC(=O)CC/C=C/C[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](/C=C(Br)/C=C/C=C/CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate?
The InChIKey is RAYKRCLCYFMLCV-UOMIGVNESA-N. The full InChI is InChI=1S/C31H53BrO9Si/c1-22-27(36-6)28(37-7)29(38-8)30(39-22)40-24(18-14-11-15-19-26(34)35-5)25(41-42(9,10)31(2,3)4)21-23(32)17-13-12-16-20-33/h11-14,16-17,21-22,24-25,27-30,33H,15,18-20H2,1-10H3/b14-11+,16-12+,17-13+,23-21-/t22-,24-,25+,27-,28+,29+,30-/m0/s1.
What are the key properties of methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate?
methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate has a molecular weight of 677.75 g/mol, XLogP of 5.83, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,7S,8R,9Z,11E,13E)-10-bromo-8-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentadeca-4,9,11,13-tetraenoate is sourced from PubChem (CID 11227706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).