azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid

C28H47N3O7 — CID 171319445

IUPACazane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
SMILESCO[C@H](CC=CC=CCCC=CC[C@H](C)C=CC(=CC(=O)O)CC(=O)O)C(C)=CC=C(C)C(=O)O.N.N.N
InChIInChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/t21-,25+;;;/m0.../s1
InChIKeyWOAWKQQXQSOKNY-LXZKAMSYSA-N
MW537.70 g/mol
LogP6.37
Rot. Bonds17

About azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid

azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid (PubChem CID 171319445) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 g/mol. Its IUPAC name is azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid.

Molecular Properties

Compound Nameazane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
PubChem CID171319445
Molecular FormulaC28H47N3O7
Molecular Weight537.70 g/mol
Exact Mass537.34
IUPAC Nameazane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
SMILESCO[C@H](CC=CC=CCCC=CC[C@H](C)C=CC(=CC(=O)O)CC(=O)O)C(C)=CC=C(C)C(=O)O.N.N.N
InChIInChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/t21-,25+;;;/m0.../s1
InChIKeyWOAWKQQXQSOKNY-LXZKAMSYSA-N
XLogP6.37
TPSA226.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid
CID 11511137
(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
CID 16760134
triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
CID 175675794
8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
CID 174694127
(2Z,4Z)-2,5-dimethyl-6-oxohepta-2,4-dienoic acid;(2Z,4Z)-6-oxohepta-2,4-dienoic acid;(2E,4E)-6-oxohepta-2,4-dienoic acid
CID 158800502
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
(2E,4E,7S,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoic acid
CID 15297449
tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
CID 101488281
7-hydroxy-2-methylocta-2,4-dienoic acid
CID 154067734
2-methyldeca-2,4,6-trienoic acid
CID 54490128
(2Z,4E)-3-(carboxymethyl)docosa-2,4-dienedioic acid
CID 132553091
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825

Frequently Asked Questions

What is the IUPAC name of azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid?
The IUPAC name of azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid (CID 171319445) is azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid.
What is the SMILES notation for azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid?
The canonical SMILES for azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid is CO[C@H](CC=CC=CCCC=CC[C@H](C)C=CC(=CC(=O)O)CC(=O)O)C(C)=CC=C(C)C(=O)O.N.N.N.
What is the InChIKey of azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid?
The InChIKey is WOAWKQQXQSOKNY-LXZKAMSYSA-N. The full InChI is InChI=1S/C28H38O7.3H3N/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34;;;/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34);3*1H3/t21-,25+;;;/m0.../s1.
What are the key properties of azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid?
azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid has a molecular weight of 537.70 g/mol, XLogP of 6.37, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid is sourced from PubChem (CID 171319445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).