(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene

C44H82N8O7 — CID 174304346

IUPAC(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
SMILESCN1CCCN(C)[C@@H](C2CN(C)CCOCCN(C)CCN3CCOCCOCCOCCN(CC3)C2)CN2CCOCCN(CCOc3ccccc3OCC2)CC1
InChIInChI=1S/C44H82N8O7/c1-45-10-7-11-48(4)42(40-52-23-30-54-28-21-50(15-12-45)24-32-58-43-8-5-6-9-44(43)59-33-25-52)41-38-47(3)19-27-53-26-18-46(2)13-14-49-16-17-51(39-41)22-31-56-35-37-57-36-34-55-29-20-49/h5-6,8-9,41-42H,7,10-40H2,1-4H3/t41?,42-/m1/s1
InChIKeyUHMVILWLVAMSRQ-FBUHDGFBSA-N
MW835.19 g/mol
LogP0.89
Rot. Bonds1

About (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene

(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene (PubChem CID 174304346) has the molecular formula C44H82N8O7 and a molecular weight of 835.19 g/mol. Its IUPAC name is (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene.

Molecular Properties

Compound Name(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
PubChem CID174304346
Molecular FormulaC44H82N8O7
Molecular Weight835.19 g/mol
Exact Mass834.63
IUPAC Name(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
SMILESCN1CCCN(C)[C@@H](C2CN(C)CCOCCN(C)CCN3CCOCCOCCOCCN(CC3)C2)CN2CCOCCN(CCOc3ccccc3OCC2)CC1
InChIInChI=1S/C44H82N8O7/c1-45-10-7-11-48(4)42(40-52-23-30-54-28-21-50(15-12-45)24-32-58-43-8-5-6-9-44(43)59-33-25-52)41-38-47(3)19-27-53-26-18-46(2)13-14-49-16-17-51(39-41)22-31-56-35-37-57-36-34-55-29-20-49/h5-6,8-9,41-42H,7,10-40H2,1-4H3/t41?,42-/m1/s1
InChIKeyUHMVILWLVAMSRQ-FBUHDGFBSA-N
XLogP0.89
TPSA90.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene with MolForge

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Related Compounds

17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
CID 174302354
4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
CID 174301861
4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene
CID 174302146
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
7-methyl-1,4,7-dioxazecane
CID 59020799
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381

Frequently Asked Questions

What is the IUPAC name of (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The IUPAC name of (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene (CID 174304346) is (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene.
What is the SMILES notation for (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The canonical SMILES for (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene is CN1CCCN(C)[C@@H](C2CN(C)CCOCCN(C)CCN3CCOCCOCCOCCN(CC3)C2)CN2CCOCCN(CCOc3ccccc3OCC2)CC1.
What is the InChIKey of (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
The InChIKey is UHMVILWLVAMSRQ-FBUHDGFBSA-N. The full InChI is InChI=1S/C44H82N8O7/c1-45-10-7-11-48(4)42(40-52-23-30-54-28-21-50(15-12-45)24-32-58-43-8-5-6-9-44(43)59-33-25-52)41-38-47(3)19-27-53-26-18-46(2)13-14-49-16-17-51(39-41)22-31-56-35-37-57-36-34-55-29-20-49/h5-6,8-9,41-42H,7,10-40H2,1-4H3/t41?,42-/m1/s1.
What are the key properties of (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene?
(16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene has a molecular weight of 835.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16-(4,10-dimethyl-7,17,20,23-tetraoxa-1,4,10,14-tetrazabicyclo[12.11.2]heptacosan-12-yl)-17,21-dimethyl-4,11,26-trioxa-1,14,17,21-tetrazatricyclo[12.9.5.05,10]octacosa-5,7,9-triene is sourced from PubChem (CID 174304346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).