(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

C22H37NO12 — CID 122451713

IUPAC(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCCc1ccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H37NO12/c1-2-12-3-5-13(6-4-12)35-8-7-23(9-14(26)17(29)18(30)15(27)10-24)22(34)21(33)20(32)19(31)16(28)11-25/h3-6,14-21,24-33H,2,7-11H2,1H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
InChIKeyCLRUGMHAMNNNFC-YWFCDVSRSA-N
MW507.53 g/mol
LogP-4.67
Rot. Bonds16

About (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 122451713) has the molecular formula C22H37NO12 and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID122451713
Molecular FormulaC22H37NO12
Molecular Weight507.53 g/mol
Exact Mass507.23
IUPAC Name(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCCc1ccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H37NO12/c1-2-12-3-5-13(6-4-12)35-8-7-23(9-14(26)17(29)18(30)15(27)10-24)22(34)21(33)20(32)19(31)16(28)11-25/h3-6,14-21,24-33H,2,7-11H2,1H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1
InChIKeyCLRUGMHAMNNNFC-YWFCDVSRSA-N
XLogP-4.67
TPSA231.84 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 5-4.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 167299431
3-(4-chlorophenoxy)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 108790085
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-3-phenoxypropanamide
CID 108795484
4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 154945299
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
1,3-bis(4-ethylphenyl)-2-hydroxy-2-[(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxypentyl]propane-1,3-dione
CID 169093067
sodium N-[(4-methoxyphenyl)methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 23699669
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
CID 175039326
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755376
(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 122451713) is (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is CCc1ccc(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is CLRUGMHAMNNNFC-YWFCDVSRSA-N. The full InChI is InChI=1S/C22H37NO12/c1-2-12-3-5-13(6-4-12)35-8-7-23(9-14(26)17(29)18(30)15(27)10-24)22(34)21(33)20(32)19(31)16(28)11-25/h3-6,14-21,24-33H,2,7-11H2,1H3/t14-,15+,16+,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
(2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 507.53 g/mol, XLogP of -4.67, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[2-(4-ethylphenoxy)ethyl]-2,3,4,5,6-pentahydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 122451713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).