(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane

C28H50N2O2 — CID 177400669

IUPAC(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
SMILESCC1(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@@H](N2)C(C)(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C28H50N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h17-24,29-30H,9-16H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,24+
InChIKeyWEEYTAPIHKEFNE-GIUPPLFVSA-N
MW446.72 g/mol
LogP5.44
Rot. Bonds

About (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane

(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane (PubChem CID 177400669) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane.

Molecular Properties

Compound Name(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
PubChem CID177400669
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
SMILESCC1(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@@H](N2)C(C)(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C28H50N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h17-24,29-30H,9-16H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,24+
InChIKeyWEEYTAPIHKEFNE-GIUPPLFVSA-N
XLogP5.44
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The IUPAC name of (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane (CID 177400669) is (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane.
What is the SMILES notation for (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The canonical SMILES for (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane is CC1(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@@H](N2)C(C)(C)[C@@H]2CC[C@@H](O2)C(C)(C)[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The InChIKey is WEEYTAPIHKEFNE-GIUPPLFVSA-N. The full InChI is InChI=1S/C28H50N2O2/c1-25(2)17-9-10-18(29-17)26(3,4)23-15-16-24(32-23)28(7,8)20-12-11-19(30-20)27(5,6)22-14-13-21(25)31-22/h17-24,29-30H,9-16H2,1-8H3/t17-,18+,19+,20-,21+,22-,23-,24+.
What are the key properties of (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
(1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane has a molecular weight of 446.72 g/mol, XLogP of 5.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R,11S,13R,16S,18R)-2,2,7,7,12,12,17,17-octamethyl-21,23-dioxa-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane is sourced from PubChem (CID 177400669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).