(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol

C28H44N2O — CID 163052510

IUPAC(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol
SMILESO[C@@H]1CN2CCC/C=C\CCCCCC3=C[C@@H]4CN5CCCC/C=C\CC[C@](C2)([C@H]14)[C@@H]35
InChIInChI=1S/C28H44N2O/c31-25-21-29-17-13-9-5-2-1-3-7-11-15-23-19-24-20-30-18-14-10-6-4-8-12-16-28(22-29,26(24)25)27(23)30/h2,4-5,8,19,24-27,31H,1,3,6-7,9-18,20-22H2/b5-2-,8-4-/t24-,25-,26+,27-,28+/m1/s1
InChIKeySVFQETJDDGVUQV-WMFRXSFNSA-N
MW424.67 g/mol
LogP5.33
Rot. Bonds

About (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol

(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol (PubChem CID 163052510) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol
PubChem CID163052510
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol
SMILESO[C@@H]1CN2CCC/C=C\CCCCCC3=C[C@@H]4CN5CCCC/C=C\CC[C@](C2)([C@H]14)[C@@H]35
InChIInChI=1S/C28H44N2O/c31-25-21-29-17-13-9-5-2-1-3-7-11-15-23-19-24-20-30-18-14-10-6-4-8-12-16-28(22-29,26(24)25)27(23)30/h2,4-5,8,19,24-27,31H,1,3,6-7,9-18,20-22H2/b5-2-,8-4-/t24-,25-,26+,27-,28+/m1/s1
InChIKeySVFQETJDDGVUQV-WMFRXSFNSA-N
XLogP5.33
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol?
The IUPAC name of (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol (CID 163052510) is (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol.
What is the SMILES notation for (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol?
The canonical SMILES for (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol is O[C@@H]1CN2CCC/C=C\CCCCCC3=C[C@@H]4CN5CCCC/C=C\CC[C@](C2)([C@H]14)[C@@H]35.
What is the InChIKey of (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol?
The InChIKey is SVFQETJDDGVUQV-WMFRXSFNSA-N. The full InChI is InChI=1S/C28H44N2O/c31-25-21-29-17-13-9-5-2-1-3-7-11-15-23-19-24-20-30-18-14-10-6-4-8-12-16-28(22-29,26(24)25)27(23)30/h2,4-5,8,19,24-27,31H,1,3,6-7,9-18,20-22H2/b5-2-,8-4-/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol?
(1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol has a molecular weight of 424.67 g/mol, XLogP of 5.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,9Z,18S,25E,29R)-5,20-diazapentacyclo[14.12.1.11,5.02,18.020,29]triaconta-9,16,25-trien-3-ol is sourced from PubChem (CID 163052510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).