[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate

C42H77NO7 — CID 54581064

IUPAC[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate
SMILESCCC/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1
InChIKeyYTZVSMIKWGYJCS-KTQSWVMESA-N
MW708.08 g/mol
LogP9.98
Rot. Bonds36

About [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate

[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate (PubChem CID 54581064) has the molecular formula C42H77NO7 and a molecular weight of 708.08 g/mol. Its IUPAC name is [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate
PubChem CID54581064
Molecular FormulaC42H77NO7
Molecular Weight708.08 g/mol
Exact Mass707.57
IUPAC Name[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate
SMILESCCC/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1
InChIKeyYTZVSMIKWGYJCS-KTQSWVMESA-N
XLogP9.98
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.08
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate?
The IUPAC name of [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate (CID 54581064) is [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate.
What is the SMILES notation for [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate?
The canonical SMILES for [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate is CCC/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate?
The InChIKey is YTZVSMIKWGYJCS-KTQSWVMESA-N. The full InChI is InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate?
[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate has a molecular weight of 708.08 g/mol, XLogP of 9.98, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate is sourced from PubChem (CID 54581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).