[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

C47H84NO3+ — CID 58989491

IUPAC[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
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@@H]6O[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C47H84NO3/c1-11-12-13-14-15-16-17-18-19-20-21-22-33-48(9,10)34-39(49)50-38-26-27-44(6)36(43(38,4)5)25-28-46(8)37(44)24-23-35-40-41-42(2,3)29-31-47(40,51-41)32-30-45(35,46)7/h35-38,40-41H,11-34H2,1-10H3/q+1/t35-,36+,37-,38+,40+,41+,44+,45-,46-,47+/m1/s1
InChIKeyZABYATNHAPKIRL-FAXYUSSYSA-N
MW711.19 g/mol
LogP12.32
Rot. Bonds16

About [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

[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 (PubChem CID 58989491) has the molecular formula C47H84NO3+ and a molecular weight of 711.19 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58989491
Molecular FormulaC47H84NO3+
Molecular Weight711.19 g/mol
Exact Mass710.64
IUPAC Name[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
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@@H]6O[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C47H84NO3/c1-11-12-13-14-15-16-17-18-19-20-21-22-33-48(9,10)34-39(49)50-38-26-27-44(6)36(43(38,4)5)25-28-46(8)37(44)24-23-35-40-41-42(2,3)29-31-47(40,51-41)32-30-45(35,46)7/h35-38,40-41H,11-34H2,1-10H3/q+1/t35-,36+,37-,38+,40+,41+,44+,45-,46-,47+/m1/s1
InChIKeyZABYATNHAPKIRL-FAXYUSSYSA-N
XLogP12.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.19
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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,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
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
[(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
[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-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-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium
CID 58840663
[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-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-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride
CID 158591206
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-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-9-yl] hexadecanoate
CID 50989930
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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-9-yl] tridecanoate
CID 171119037
[(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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@@H]6O[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [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?
The InChIKey is ZABYATNHAPKIRL-FAXYUSSYSA-N. The full InChI is InChI=1S/C47H84NO3/c1-11-12-13-14-15-16-17-18-19-20-21-22-33-48(9,10)34-39(49)50-38-26-27-44(6)36(43(38,4)5)25-28-46(8)37(44)24-23-35-40-41-42(2,3)29-31-47(40,51-41)32-30-45(35,46)7/h35-38,40-41H,11-34H2,1-10H3/q+1/t35-,36+,37-,38+,40+,41+,44+,45-,46-,47+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 711.19 g/mol, XLogP of 12.32, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58989491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).