(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione

C28H46O5 — CID 121480827

IUPAC(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione
SMILESCCC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC)OC
InChIInChI=1S/C28H46O5/c1-10-24(29)21(5)18-23(7)27(31)28(33-9)26(30)22(6)17-19(3)15-13-12-14-16-20(4)25(11-2)32-8/h12-16,18-19,21-22,25,27-28,31H,10-11,17H2,1-9H3/b14-12+,15-13+,20-16+,23-18+/t19-,21-,22-,25+,27-,28+/m1/s1
InChIKeyXNCCXSKLMOUOCH-NDVPDSSUSA-N
MW462.67 g/mol
LogP5.64
Rot. Bonds16

About (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione

(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione (PubChem CID 121480827) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione.

Molecular Properties

Compound Name(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione
PubChem CID121480827
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione
SMILESCCC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC)OC
InChIInChI=1S/C28H46O5/c1-10-24(29)21(5)18-23(7)27(31)28(33-9)26(30)22(6)17-19(3)15-13-12-14-16-20(4)25(11-2)32-8/h12-16,18-19,21-22,25,27-28,31H,10-11,17H2,1-9H3/b14-12+,15-13+,20-16+,23-18+/t19-,21-,22-,25+,27-,28+/m1/s1
InChIKeyXNCCXSKLMOUOCH-NDVPDSSUSA-N
XLogP5.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione?
The IUPAC name of (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione (CID 121480827) is (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione.
What is the SMILES notation for (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione?
The canonical SMILES for (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione is CCC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](CC)OC.
What is the InChIKey of (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione?
The InChIKey is XNCCXSKLMOUOCH-NDVPDSSUSA-N. The full InChI is InChI=1S/C28H46O5/c1-10-24(29)21(5)18-23(7)27(31)28(33-9)26(30)22(6)17-19(3)15-13-12-14-16-20(4)25(11-2)32-8/h12-16,18-19,21-22,25,27-28,31H,10-11,17H2,1-9H3/b14-12+,15-13+,20-16+,23-18+/t19-,21-,22-,25+,27-,28+/m1/s1.
What are the key properties of (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione?
(4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione has a molecular weight of 462.67 g/mol, XLogP of 5.64, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,7R,8R,10R,12S,13E,15E,17E,19S)-7-hydroxy-8,19-dimethoxy-4,6,10,12,18-pentamethylhenicosa-5,13,15,17-tetraene-3,9-dione is sourced from PubChem (CID 121480827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).