(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde

C26H38N2O2 — CID 20842116

IUPAC(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
SMILESO=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
InChIInChI=1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1?,11-7-/t22-,23-,24+,25-,26-/m0/s1
InChIKeyVGYIUIBYSYNRNZ-JNPOAYFDSA-N
MW410.60 g/mol
LogP3.87
Rot. Bonds1

About (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde

(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde (PubChem CID 20842116) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
PubChem CID20842116
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
SMILESO=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
InChIInChI=1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1?,11-7-/t22-,23-,24+,25-,26-/m0/s1
InChIKeyVGYIUIBYSYNRNZ-JNPOAYFDSA-N
XLogP3.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde?
The IUPAC name of (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde (CID 20842116) is (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde is O=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde?
The InChIKey is VGYIUIBYSYNRNZ-JNPOAYFDSA-N. The full InChI is InChI=1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1?,11-7-/t22-,23-,24+,25-,26-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde?
(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde has a molecular weight of 410.60 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde is sourced from PubChem (CID 20842116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).