26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol

C29H39NO3 — CID 162826246

IUPAC26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
SMILESCC1(C)OC23C4CCC5C(CCCC52)Cc2ccc(O)cc2CC#CC3C(N)(CCO)C1C4
InChIInChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3
InChIKeyMPGAEWDHGTYKQH-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.20
Rot. Bonds2

About 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol

26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol (PubChem CID 162826246) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol.

Molecular Properties

Compound Name26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
PubChem CID162826246
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
SMILESCC1(C)OC23C4CCC5C(CCCC52)Cc2ccc(O)cc2CC#CC3C(N)(CCO)C1C4
InChIInChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3
InChIKeyMPGAEWDHGTYKQH-UHFFFAOYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The IUPAC name of 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol (CID 162826246) is 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol.
What is the SMILES notation for 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The canonical SMILES for 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol is CC1(C)OC23C4CCC5C(CCCC52)Cc2ccc(O)cc2CC#CC3C(N)(CCO)C1C4.
What is the InChIKey of 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
The InChIKey is MPGAEWDHGTYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-27(2)26-17-21-10-12-23-20-6-3-7-24(23)29(21,33-27)25(28(26,30)13-14-31)8-4-5-18-16-22(32)11-9-19(18)15-20/h9,11,16,20-21,23-26,31-32H,3,5-7,10,12-15,17,30H2,1-2H3.
What are the key properties of 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol?
26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol has a molecular weight of 449.64 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol is sourced from PubChem (CID 162826246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).