(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol

C26H41NO5 — CID 126635569

IUPAC(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
SMILESCCCCC12CCN(CC3CCC3)[C@H](Cc3ccc(OCOCCOC)c(O)c31)C2(C)O
InChIInChI=1S/C26H41NO5/c1-4-5-11-26-12-13-27(17-19-7-6-8-19)22(25(26,2)29)16-20-9-10-21(24(28)23(20)26)32-18-31-15-14-30-3/h9-10,19,22,28-29H,4-8,11-18H2,1-3H3/t22-,25?,26?/m1/s1
InChIKeyGXJAMZIRKDOOOJ-IKJWCUOUSA-N
MW447.62 g/mol
LogP4.00
Rot. Bonds11

About (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol

(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol (PubChem CID 126635569) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol.

Molecular Properties

Compound Name(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
PubChem CID126635569
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
SMILESCCCCC12CCN(CC3CCC3)[C@H](Cc3ccc(OCOCCOC)c(O)c31)C2(C)O
InChIInChI=1S/C26H41NO5/c1-4-5-11-26-12-13-27(17-19-7-6-8-19)22(25(26,2)29)16-20-9-10-21(24(28)23(20)26)32-18-31-15-14-30-3/h9-10,19,22,28-29H,4-8,11-18H2,1-3H3/t22-,25?,26?/m1/s1
InChIKeyGXJAMZIRKDOOOJ-IKJWCUOUSA-N
XLogP4.00
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol
CID 129085492
(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
(1S,10R)-11-(cyclobutylmethyl)-5-(2-methoxyethoxymethoxy)-15-methyl-2-propyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-15-ol
CID 126635305
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200785
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 139409489
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 89089635
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 121326683
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 71004284
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200787
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 121326681
[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate
CID 153316441
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl dodecyl carbonate
CID 139557139

Frequently Asked Questions

What is the IUPAC name of (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?
The IUPAC name of (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol (CID 126635569) is (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol.
What is the SMILES notation for (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?
The canonical SMILES for (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol is CCCCC12CCN(CC3CCC3)[C@H](Cc3ccc(OCOCCOC)c(O)c31)C2(C)O.
What is the InChIKey of (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?
The InChIKey is GXJAMZIRKDOOOJ-IKJWCUOUSA-N. The full InChI is InChI=1S/C26H41NO5/c1-4-5-11-26-12-13-27(17-19-7-6-8-19)22(25(26,2)29)16-20-9-10-21(24(28)23(20)26)32-18-31-15-14-30-3/h9-10,19,22,28-29H,4-8,11-18H2,1-3H3/t22-,25?,26?/m1/s1.
What are the key properties of (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol?
(9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol has a molecular weight of 447.62 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-1-butyl-10-(cyclobutylmethyl)-4-(2-methoxyethoxymethoxy)-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-3,13-diol is sourced from PubChem (CID 126635569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).