(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

C26H39NO5 — CID 126635305

IUPAC(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
SMILESCCCC1Oc2c(OCOCCOC)ccc3c2[C@@]12CCN(CC1CCC1)[C@H](C3)C2(C)O
InChIInChI=1S/C26H39NO5/c1-4-6-22-26-11-12-27(16-18-7-5-8-18)21(25(26,2)28)15-19-9-10-20(24(32-22)23(19)26)31-17-30-14-13-29-3/h9-10,18,21-22,28H,4-8,11-17H2,1-3H3/t21-,22?,25?,26-/m1/s1
InChIKeyXEMULICIOMCHCB-OHDRUZIJSA-N
MW445.60 g/mol
LogP3.67
Rot. Bonds10

About (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

(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 (PubChem CID 126635305) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126635305
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name(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
SMILESCCCC1Oc2c(OCOCCOC)ccc3c2[C@@]12CCN(CC1CCC1)[C@H](C3)C2(C)O
InChIInChI=1S/C26H39NO5/c1-4-6-22-26-11-12-27(16-18-7-5-8-18)21(25(26,2)28)15-19-9-10-20(24(32-22)23(19)26)31-17-30-14-13-29-3/h9-10,18,21-22,28H,4-8,11-17H2,1-3H3/t21-,22?,25?,26-/m1/s1
InChIKeyXEMULICIOMCHCB-OHDRUZIJSA-N
XLogP3.67
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

(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
(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
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
(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
(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
(4R,4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 155933339
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42631354

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1Oc2c(OCOCCOC)ccc3c2[C@@]12CCN(CC1CCC1)[C@H](C3)C2(C)O.
What is the InChIKey of (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?
The InChIKey is XEMULICIOMCHCB-OHDRUZIJSA-N. The full InChI is InChI=1S/C26H39NO5/c1-4-6-22-26-11-12-27(16-18-7-5-8-18)21(25(26,2)28)15-19-9-10-20(24(32-22)23(19)26)31-17-30-14-13-29-3/h9-10,18,21-22,28H,4-8,11-17H2,1-3H3/t21-,22?,25?,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.60 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126635305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).