(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

C26H44O5 — CID 156582944

IUPAC(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESC/C1=C\[C@H](C)CC[C@@H](O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1
InChIInChI=1S/C26H44O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-24,27H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,23-,24+/m1/s1
InChIKeyANEDNJZHKTWNBP-GYTZXFDUSA-N
MW436.63 g/mol
LogP5.77
Rot. Bonds2

About (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (PubChem CID 156582944) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
PubChem CID156582944
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESC/C1=C\[C@H](C)CC[C@@H](O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1
InChIInChI=1S/C26H44O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-24,27H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,23-,24+/m1/s1
InChIKeyANEDNJZHKTWNBP-GYTZXFDUSA-N
XLogP5.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic 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 (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (CID 156582944) is (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is C/C1=C\[C@H](C)CC[C@@H](O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1.
What is the InChIKey of (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The InChIKey is ANEDNJZHKTWNBP-GYTZXFDUSA-N. The full InChI is InChI=1S/C26H44O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-24,27H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,23-,24+/m1/s1.
What are the key properties of (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
(2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid has a molecular weight of 436.63 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5S,7R,8E,10R,13R,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is sourced from PubChem (CID 156582944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).