(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid

C22H41NO7 — CID 10071415

IUPAC(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1
InChIKeyPBKBHDLANIOIKK-LNBSYBDWSA-N
MW431.57 g/mol
LogP2.28
Rot. Bonds18

About (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid

(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid (PubChem CID 10071415) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid
PubChem CID10071415
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid
SMILESCCCCCCC(O)CCCCCC/C=C/[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1
InChIKeyPBKBHDLANIOIKK-LNBSYBDWSA-N
XLogP2.28
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6475782
(E)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439076
(E,2S,3R,4R,5S,14S)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 163051310
acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
CID 87094580
octacos-21-en-10-ol
CID 163011476
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439079
14-hydroxyicos-2-enoic acid
CID 54225996
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid?
The IUPAC name of (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid (CID 10071415) is (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid?
The canonical SMILES for (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid is CCCCCCC(O)CCCCCC/C=C/[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid?
The InChIKey is PBKBHDLANIOIKK-LNBSYBDWSA-N. The full InChI is InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17?,18-,19-,20+,21+/m0/s1.
What are the key properties of (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid?
(E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid has a molecular weight of 431.57 g/mol, XLogP of 2.28, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,5S)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid is sourced from PubChem (CID 10071415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).