[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

C38H63N2O3+ — CID 89243892

IUPAC[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCC1(C)C(OC(=O)C[N+]23CCN(CC2)CC3)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C38H63N2O3/c1-33(2)14-16-38-17-15-36(6)26(31(38)32(33)42-25-38)8-9-28-35(5)12-11-29(34(3,4)27(35)10-13-37(28,36)7)43-30(41)24-40-21-18-39(19-22-40)20-23-40/h26-29,31-32H,8-25H2,1-7H3/q+1/t26?,27?,28?,29?,31?,32-,35+,36-,37-,38-/m1/s1
InChIKeyHYJGVLJBEABYFL-YSJCVANVSA-N
MW595.93 g/mol
LogP6.93
Rot. Bonds3

About [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (PubChem CID 89243892) has the molecular formula C38H63N2O3+ and a molecular weight of 595.93 g/mol. Its IUPAC name is [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.

Molecular Properties

Compound Name[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
PubChem CID89243892
Molecular FormulaC38H63N2O3+
Molecular Weight595.93 g/mol
Exact Mass595.48
IUPAC Name[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCC1(C)C(OC(=O)C[N+]23CCN(CC2)CC3)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C
InChIInChI=1S/C38H63N2O3/c1-33(2)14-16-38-17-15-36(6)26(31(38)32(33)42-25-38)8-9-28-35(5)12-11-29(34(3,4)27(35)10-13-37(28,36)7)43-30(41)24-40-21-18-39(19-22-40)20-23-40/h26-29,31-32H,8-25H2,1-7H3/q+1/t26?,27?,28?,29?,31?,32-,35+,36-,37-,38-/m1/s1
InChIKeyHYJGVLJBEABYFL-YSJCVANVSA-N
XLogP6.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.93
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate with MolForge

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Related Compounds

[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
4-[[(1R,4R,5R,8S,10R,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795351
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867893
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867892
4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795352
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861
[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 95371401
2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium
CID 142268940
2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 66575860
2-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870627
[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium
CID 89243899

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The IUPAC name of [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (CID 89243892) is [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.
What is the SMILES notation for [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The canonical SMILES for [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is CC1(C)C(OC(=O)C[N+]23CCN(CC2)CC3)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2C3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C.
What is the InChIKey of [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The InChIKey is HYJGVLJBEABYFL-YSJCVANVSA-N. The full InChI is InChI=1S/C38H63N2O3/c1-33(2)14-16-38-17-15-36(6)26(31(38)32(33)42-25-38)8-9-28-35(5)12-11-29(34(3,4)27(35)10-13-37(28,36)7)43-30(41)24-40-21-18-39(19-22-40)20-23-40/h26-29,31-32H,8-25H2,1-7H3/q+1/t26?,27?,28?,29?,31?,32-,35+,36-,37-,38-/m1/s1.
What are the key properties of [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate has a molecular weight of 595.93 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is sourced from PubChem (CID 89243892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).