(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid

C22H35BrO5 — CID 53493278

IUPAC(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid
SMILESC/C(=C\CCC(=O)O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)/C=C\C=C/[C@@H](C)[C@@H](O)/C(C)=C/Br
InChIInChI=1S/C22H35BrO5/c1-14(10-8-12-20(25)26)17(4)22(28)18(5)19(24)11-7-6-9-15(2)21(27)16(3)13-23/h6-7,9-11,13,15,17-19,21-22,24,27-28H,8,12H2,1-5H3,(H,25,26)/b9-6-,11-7-,14-10+,16-13+/t15-,17+,18+,19-,21-,22-/m1/s1
InChIKeyMDDQQHGFWPPXLS-OXATZGGRSA-N
MW459.42 g/mol
LogP4.20
Rot. Bonds12

About (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid

(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid (PubChem CID 53493278) has the molecular formula C22H35BrO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid.

Molecular Properties

Compound Name(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid
PubChem CID53493278
Molecular FormulaC22H35BrO5
Molecular Weight459.42 g/mol
Exact Mass458.17
IUPAC Name(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid
SMILESC/C(=C\CCC(=O)O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)/C=C\C=C/[C@@H](C)[C@@H](O)/C(C)=C/Br
InChIInChI=1S/C22H35BrO5/c1-14(10-8-12-20(25)26)17(4)22(28)18(5)19(24)11-7-6-9-15(2)21(27)16(3)13-23/h6-7,9-11,13,15,17-19,21-22,24,27-28H,8,12H2,1-5H3,(H,25,26)/b9-6-,11-7-,14-10+,16-13+/t15-,17+,18+,19-,21-,22-/m1/s1
InChIKeyMDDQQHGFWPPXLS-OXATZGGRSA-N
XLogP4.20
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid?
The IUPAC name of (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid (CID 53493278) is (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid.
What is the SMILES notation for (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid?
The canonical SMILES for (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid is C/C(=C\CCC(=O)O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)/C=C\C=C/[C@@H](C)[C@@H](O)/C(C)=C/Br.
What is the InChIKey of (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid?
The InChIKey is MDDQQHGFWPPXLS-OXATZGGRSA-N. The full InChI is InChI=1S/C22H35BrO5/c1-14(10-8-12-20(25)26)17(4)22(28)18(5)19(24)11-7-6-9-15(2)21(27)16(3)13-23/h6-7,9-11,13,15,17-19,21-22,24,27-28H,8,12H2,1-5H3,(H,25,26)/b9-6-,11-7-,14-10+,16-13+/t15-,17+,18+,19-,21-,22-/m1/s1.
What are the key properties of (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid?
(4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid has a molecular weight of 459.42 g/mol, XLogP of 4.20, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,7R,8S,9R,10Z,12Z,14R,15R,16E)-17-bromo-7,9,15-trihydroxy-5,6,8,14,16-pentamethylheptadeca-4,10,12,16-tetraenoic acid is sourced from PubChem (CID 53493278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).