18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

C32H47NO3 — CID 162824661

IUPAC18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCC(C)CCC1CC2Cc3ccc(O)cc3CC#CC3C(N)(CCO)C4CCC3(OC4(C)C)C(C1)C2
InChIInChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3
InChIKeyYAOFDUZYWJCRLS-UHFFFAOYSA-N
MW493.73 g/mol
LogP5.62
Rot. Bonds5

About 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 162824661) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

Compound Name18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
PubChem CID162824661
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCC(C)CCC1CC2Cc3ccc(O)cc3CC#CC3C(N)(CCO)C4CCC3(OC4(C)C)C(C1)C2
InChIInChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3
InChIKeyYAOFDUZYWJCRLS-UHFFFAOYSA-N
XLogP5.62
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The IUPAC name of 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (CID 162824661) is 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.
What is the SMILES notation for 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The canonical SMILES for 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is CC(C)CCC1CC2Cc3ccc(O)cc3CC#CC3C(N)(CCO)C4CCC3(OC4(C)C)C(C1)C2.
What is the InChIKey of 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The InChIKey is YAOFDUZYWJCRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3.
What are the key properties of 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 493.73 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 162824661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).