18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

C33H45NO2 — CID 162826271

About 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (PubChem CID 162826271) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.

Molecular Properties

• Compound Name: 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
• PubChem CID: 162826271
• Molecular Formula: C33H45NO2
• Molecular Weight: 487.73 g/mol
• Exact Mass: 487.35
• IUPAC Name: 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
• SMILES: CC1(C2CCCC2)OC23CCC1C(N)C2C#CCc1cc(O)ccc1CC1CC3CC2(CCCC2)C1
• InChI: InChI=1S/C33H45NO2/c1-31(25-8-2-3-9-25)28-13-16-33(36-31)26-18-22(20-32(21-26)14-4-5-15-32)17-24-11-12-27(35)19-23(24)7-6-10-29(33)30(28)34/h11-12,19,22,25-26,28-30,35H,2-5,7-9,13-18,20-21,34H2,1H3
• InChIKey: DOHSLMLQLFNDJZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?

The IUPAC name of 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (CID 162826271) is 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.

What is the SMILES notation for 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?

The canonical SMILES for 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is CC1(C2CCCC2)OC23CCC1C(N)C2C#CCc1cc(O)ccc1CC1CC3CC2(CCCC2)C1.

What is the InChIKey of 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?

The InChIKey is DOHSLMLQLFNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-31(25-8-2-3-9-25)28-13-16-33(36-31)26-18-22(20-32(21-26)14-4-5-15-32)17-24-11-12-27(35)19-23(24)7-6-10-29(33)30(28)34/h11-12,19,22,25-26,28-30,35H,2-5,7-9,13-18,20-21,34H2,1H3.

What are the key properties of 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?

18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol has a molecular weight of 487.73 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is sourced from PubChem (CID 162826271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).