(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C22H26N2O5 — CID 10739632

IUPAC(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](Cn3cnc4ccccc43)C(=O)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C22H26N2O5/c1-13-7-8-16-14(11-24-12-23-17-5-3-4-6-18(17)24)19(25)26-20-22(16)15(13)9-10-21(2,27-20)28-29-22/h3-6,12-16,20H,7-11H2,1-2H3/t13-,14+,15?,16+,20-,21+,22-/m1/s1
InChIKeyDWSUZVSQLYGMEE-HBQWWZMWSA-N
MW398.46 g/mol
LogP3.42
Rot. Bonds2

About (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10739632) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10739632
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@H](Cn3cnc4ccccc43)C(=O)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
InChIInChI=1S/C22H26N2O5/c1-13-7-8-16-14(11-24-12-23-17-5-3-4-6-18(17)24)19(25)26-20-22(16)15(13)9-10-21(2,27-20)28-29-22/h3-6,12-16,20H,7-11H2,1-2H3/t13-,14+,15?,16+,20-,21+,22-/m1/s1
InChIKeyDWSUZVSQLYGMEE-HBQWWZMWSA-N
XLogP3.42
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Related Compounds

(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11000442
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
(4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 161446365
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
1-phenyl-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 11079571
(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 100995246
1-methyl-2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 11791959

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10739632) is (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@H](Cn3cnc4ccccc43)C(=O)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4.
What is the InChIKey of (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is DWSUZVSQLYGMEE-HBQWWZMWSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-7-8-16-14(11-24-12-23-17-5-3-4-6-18(17)24)19(25)26-20-22(16)15(13)9-10-21(2,27-20)28-29-22/h3-6,12-16,20H,7-11H2,1-2H3/t13-,14+,15?,16+,20-,21+,22-/m1/s1.
What are the key properties of (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 398.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9R,12S,13R)-9-(benzimidazol-1-ylmethyl)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10739632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).