(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione

C34H52O6 — CID 86576052

IUPAC(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione
SMILESCC1=C\[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/C=C/CCC[C@@H](O)CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)C(=O)\C=C\1
InChIInChI=1S/C34H52O6/c1-23(2)20-33-27(6)21-24(3)16-18-30(36)25(4)17-19-31(37)28(7)32(38)22-29(35)15-13-11-9-8-10-12-14-26(5)34(39)40-33/h8-10,12,14,16,18,21,23,25,27-29,31,33,35,37H,11,13,15,17,19-20,22H2,1-7H3/b9-8+,12-10+,18-16+,24-21+,26-14+/t25-,27-,28-,29-,31+,33-/m1/s1
InChIKeyZDJFEWHUFMSGMV-QRRQLJLJSA-N
MW556.78 g/mol
LogP6.63
Rot. Bonds2

About (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione

(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione (PubChem CID 86576052) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione.

Molecular Properties

Compound Name(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione
PubChem CID86576052
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione
SMILESCC1=C\[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/C=C/CCC[C@@H](O)CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)C(=O)\C=C\1
InChIInChI=1S/C34H52O6/c1-23(2)20-33-27(6)21-24(3)16-18-30(36)25(4)17-19-31(37)28(7)32(38)22-29(35)15-13-11-9-8-10-12-14-26(5)34(39)40-33/h8-10,12,14,16,18,21,23,25,27-29,31,33,35,37H,11,13,15,17,19-20,22H2,1-7H3/b9-8+,12-10+,18-16+,24-21+,26-14+/t25-,27-,28-,29-,31+,33-/m1/s1
InChIKeyZDJFEWHUFMSGMV-QRRQLJLJSA-N
XLogP6.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione?
The IUPAC name of (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione (CID 86576052) is (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione.
What is the SMILES notation for (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione?
The canonical SMILES for (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione is CC1=C\[C@@H](C)[C@@H](CC(C)C)OC(=O)/C(C)=C/C=C/C=C/CCC[C@@H](O)CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)C(=O)\C=C\1.
What is the InChIKey of (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione?
The InChIKey is ZDJFEWHUFMSGMV-QRRQLJLJSA-N. The full InChI is InChI=1S/C34H52O6/c1-23(2)20-33-27(6)21-24(3)16-18-30(36)25(4)17-19-31(37)28(7)32(38)22-29(35)15-13-11-9-8-10-12-14-26(5)34(39)40-33/h8-10,12,14,16,18,21,23,25,27-29,31,33,35,37H,11,13,15,17,19-20,22H2,1-7H3/b9-8+,12-10+,18-16+,24-21+,26-14+/t25-,27-,28-,29-,31+,33-/m1/s1.
What are the key properties of (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione?
(3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione has a molecular weight of 556.78 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,12R,15R,16S,19R,21E,23E,25R,26R)-12,16-dihydroxy-3,15,19,23,25-pentamethyl-26-(2-methylpropyl)-1-oxacyclohexacosa-3,5,7,21,23-pentaene-2,14,20-trione is sourced from PubChem (CID 86576052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).