(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid

C30H51BrO9Si — CID 10919437

IUPAC(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/CCC(=O)O)[C@@H](/C=C(Br)/C=C/C=C\CO)O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C30H51BrO9Si/c1-21-26(35-5)27(36-6)28(37-7)29(38-21)39-23(17-13-10-14-18-25(33)34)24(40-41(8,9)30(2,3)4)20-22(31)16-12-11-15-19-32/h10-13,15-16,20-21,23-24,26-29,32H,14,17-19H2,1-9H3,(H,33,34)/b13-10+,15-11-,16-12+,22-20-/t21-,23-,24+,26-,27+,28+,29-/m0/s1
InChIKeyXSUAWRYFCMPJOW-QFOIQDHFSA-N
MW663.72 g/mol
LogP5.75
Rot. Bonds17

About (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid

(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid (PubChem CID 10919437) has the molecular formula C30H51BrO9Si and a molecular weight of 663.72 g/mol. Its IUPAC name is (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid.

Molecular Properties

Compound Name(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid
PubChem CID10919437
Molecular FormulaC30H51BrO9Si
Molecular Weight663.72 g/mol
Exact Mass662.25
IUPAC Name(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/CCC(=O)O)[C@@H](/C=C(Br)/C=C/C=C\CO)O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C30H51BrO9Si/c1-21-26(35-5)27(36-6)28(37-7)29(38-21)39-23(17-13-10-14-18-25(33)34)24(40-41(8,9)30(2,3)4)20-22(31)16-12-11-15-19-32/h10-13,15-16,20-21,23-24,26-29,32H,14,17-19H2,1-9H3,(H,33,34)/b13-10+,15-11-,16-12+,22-20-/t21-,23-,24+,26-,27+,28+,29-/m0/s1
InChIKeyXSUAWRYFCMPJOW-QFOIQDHFSA-N
XLogP5.75
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid?
The IUPAC name of (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid (CID 10919437) is (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid.
What is the SMILES notation for (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid?
The canonical SMILES for (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/CCC(=O)O)[C@@H](/C=C(Br)/C=C/C=C\CO)O[Si](C)(C)C(C)(C)C)[C@@H]1OC.
What is the InChIKey of (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid?
The InChIKey is XSUAWRYFCMPJOW-QFOIQDHFSA-N. The full InChI is InChI=1S/C30H51BrO9Si/c1-21-26(35-5)27(36-6)28(37-7)29(38-21)39-23(17-13-10-14-18-25(33)34)24(40-41(8,9)30(2,3)4)20-22(31)16-12-11-15-19-32/h10-13,15-16,20-21,23-24,26-29,32H,14,17-19H2,1-9H3,(H,33,34)/b13-10+,15-11-,16-12+,22-20-/t21-,23-,24+,26-,27+,28+,29-/m0/s1.
What are the key properties of (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid?
(4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid has a molecular weight of 663.72 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,8R,9Z,11E,13Z)-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-tetraenoic acid is sourced from PubChem (CID 10919437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).