[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate

C38H59N2O3+ — CID 89317320

IUPAC[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
SMILESCN(C)c1cc[n+](CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@H]6O[C@@]5(CCC6(C)C)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C38H59N2O3/c1-33(2)18-20-38-21-19-36(6)26(31(38)32(33)43-38)10-11-28-35(5)16-13-29(34(3,4)27(35)12-17-37(28,36)7)42-30(41)24-40-22-14-25(15-23-40)39(8)9/h14-15,22-23,26-29,31-32H,10-13,16-21,24H2,1-9H3/q+1/t26?,27?,28?,29-,31?,32+,35-,36+,37+,38-/m0/s1
InChIKeyQKEFEZQHHBKKPQ-JUPLPBTRSA-N
MW591.90 g/mol
LogP7.59
Rot. Bonds4

About [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate

[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate (PubChem CID 89317320) has the molecular formula C38H59N2O3+ and a molecular weight of 591.90 g/mol. Its IUPAC name is [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
PubChem CID89317320
Molecular FormulaC38H59N2O3+
Molecular Weight591.90 g/mol
Exact Mass591.45
IUPAC Name[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
SMILESCN(C)c1cc[n+](CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@H]6O[C@@]5(CCC6(C)C)CC[C@]34C)C2(C)C)cc1
InChIInChI=1S/C38H59N2O3/c1-33(2)18-20-38-21-19-36(6)26(31(38)32(33)43-38)10-11-28-35(5)16-13-29(34(3,4)27(35)12-17-37(28,36)7)42-30(41)24-40-22-14-25(15-23-40)39(8)9/h14-15,22-23,26-29,31-32H,10-13,16-21,24H2,1-9H3/q+1/t26?,27?,28?,29-,31?,32+,35-,36+,37+,38-/m0/s1
InChIKeyQKEFEZQHHBKKPQ-JUPLPBTRSA-N
XLogP7.59
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate with MolForge

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Related Compounds

[(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methanolate
CID 10218738
[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide
CID 158460455
[2-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium
CID 58989491
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
2-[[(1S,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870612
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,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
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,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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The IUPAC name of [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate (CID 89317320) is [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The canonical SMILES for [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate is CN(C)c1cc[n+](CC(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@H]6O[C@@]5(CCC6(C)C)CC[C@]34C)C2(C)C)cc1.
What is the InChIKey of [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The InChIKey is QKEFEZQHHBKKPQ-JUPLPBTRSA-N. The full InChI is InChI=1S/C38H59N2O3/c1-33(2)18-20-38-21-19-36(6)26(31(38)32(33)43-38)10-11-28-35(5)16-13-29(34(3,4)27(35)12-17-37(28,36)7)42-30(41)24-40-22-14-25(15-23-40)39(8)9/h14-15,22-23,26-29,31-32H,10-13,16-21,24H2,1-9H3/q+1/t26?,27?,28?,29-,31?,32+,35-,36+,37+,38-/m0/s1.
What are the key properties of [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate has a molecular weight of 591.90 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 89317320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).