(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione

C27H33NO3 — CID 146683174

IUPAC(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione
SMILESCC1=CC[C@@H](O)CC(=O)/C=C/C=C\C=C/C=C/C=C\[C@@H](C)CNC(=O)/C=C\C=C\C=C1
InChIInChI=1S/C27H33NO3/c1-23-15-11-9-10-14-18-27(31)28-22-24(2)16-12-7-5-3-4-6-8-13-17-25(29)21-26(30)20-19-23/h3-19,24,26,30H,20-22H2,1-2H3,(H,28,31)/b4-3-,7-5+,8-6-,10-9+,15-11?,16-12-,17-13+,18-14-,23-19?/t24-,26-/m1/s1
InChIKeyNCLKPTJQVKBQEN-YBNREDKZSA-N
MW419.57 g/mol
LogP4.86
Rot. Bonds

About (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione

(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione (PubChem CID 146683174) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione.

Molecular Properties

Compound Name(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione
PubChem CID146683174
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione
SMILESCC1=CC[C@@H](O)CC(=O)/C=C/C=C\C=C/C=C/C=C\[C@@H](C)CNC(=O)/C=C\C=C\C=C1
InChIInChI=1S/C27H33NO3/c1-23-15-11-9-10-14-18-27(31)28-22-24(2)16-12-7-5-3-4-6-8-13-17-25(29)21-26(30)20-19-23/h3-19,24,26,30H,20-22H2,1-2H3,(H,28,31)/b4-3-,7-5+,8-6-,10-9+,15-11?,16-12-,17-13+,18-14-,23-19?/t24-,26-/m1/s1
InChIKeyNCLKPTJQVKBQEN-YBNREDKZSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione?
The IUPAC name of (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione (CID 146683174) is (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione.
What is the SMILES notation for (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione?
The canonical SMILES for (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione is CC1=CC[C@@H](O)CC(=O)/C=C/C=C\C=C/C=C/C=C\[C@@H](C)CNC(=O)/C=C\C=C\C=C1.
What is the InChIKey of (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione?
The InChIKey is NCLKPTJQVKBQEN-YBNREDKZSA-N. The full InChI is InChI=1S/C27H33NO3/c1-23-15-11-9-10-14-18-27(31)28-22-24(2)16-12-7-5-3-4-6-8-13-17-25(29)21-26(30)20-19-23/h3-19,24,26,30H,20-22H2,1-2H3,(H,28,31)/b4-3-,7-5+,8-6-,10-9+,15-11?,16-12-,17-13+,18-14-,23-19?/t24-,26-/m1/s1.
What are the key properties of (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione?
(3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione has a molecular weight of 419.57 g/mol, XLogP of 4.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,12R,15E,17Z,19Z,21E,23Z,25R)-12-hydroxy-9,25-dimethyl-1-azacyclohexacosa-3,5,7,9,15,17,19,21,23-nonaene-2,14-dione is sourced from PubChem (CID 146683174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).