(1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol

C29H47NO6 — CID 129087638

About (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol

(1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol (PubChem CID 129087638) has the molecular formula C29H47NO6 and a molecular weight of 505.70 g/mol. Its IUPAC name is (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol.

Molecular Properties

• Compound Name: (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
• PubChem CID: 129087638
• Molecular Formula: C29H47NO6
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.34
• IUPAC Name: (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
• SMILES: CCCC[C@]12CCN(CC3CCC3)C(Cc3ccc(OCCOCCOCCOC)c(O)c31)[C@@]2(C)O
• InChI: InChI=1S/C29H47NO6/c1-4-5-11-29-12-13-30(21-22-7-6-8-22)25(28(29,2)32)20-23-9-10-24(27(31)26(23)29)36-19-18-35-17-16-34-15-14-33-3/h9-10,22,25,31-32H,4-8,11-21H2,1-3H3/t25?,28-,29+/m1/s1
• InChIKey: XNMHTNTWZISYPR-AQBKHMEKSA-N
• XLogP: 4.06
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?

The IUPAC name of (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol (CID 129087638) is (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol.

What is the SMILES notation for (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?

The canonical SMILES for (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol is CCCC[C@]12CCN(CC3CCC3)C(Cc3ccc(OCCOCCOCCOC)c(O)c31)[C@@]2(C)O.

What is the InChIKey of (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?

The InChIKey is XNMHTNTWZISYPR-AQBKHMEKSA-N. The full InChI is InChI=1S/C29H47NO6/c1-4-5-11-29-12-13-30(21-22-7-6-8-22)25(28(29,2)32)20-23-9-10-24(27(31)26(23)29)36-19-18-35-17-16-34-15-14-33-3/h9-10,22,25,31-32H,4-8,11-21H2,1-3H3/t25?,28-,29+/m1/s1.

What are the key properties of (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?

(1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol has a molecular weight of 505.70 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13S)-1-butyl-10-(cyclobutylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol is sourced from PubChem (CID 129087638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).