[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride

C182H322Cl2N12O24 — CID 160936240

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C46H81N3O6.2C45H79N3O6.2ClH/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-55-46(54)41(37-47-45(53)40-49(3)38-42(50)43(51)39-49)48-44(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-45(53)40(36-46-44(52)39-48-37-41(49)42(50)38-48)47-43(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*12-15,18-21,41-43,50-51H,4-11,16-17,22-40H2,1-3H3,(H-,47,48,52,53);2*11-14,17-20,40-42,49-50H,3-10,15-16,21-39H2,1-2H3,(H,46,52)(H,47,51);2*1H/b2*14-12-,15-13-,20-18-,21-19-;2*13-11-,14-12-,19-17-,20-18-;;/t41-,42+,43+;41-,42-,43+,49?;40-,41+,42+;40-,41-,42+;;/m0000../s1
InChIKeyUVNKIRBOONJCKB-XDWZCQIISA-N
MW3133.54 g/mol
LogP29.48
Rot. Bonds140

About [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride (PubChem CID 160936240) has the molecular formula C182H322Cl2N12O24 and a molecular weight of 3133.54 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride
PubChem CID160936240
Molecular FormulaC182H322Cl2N12O24
Molecular Weight3133.54 g/mol
Exact Mass3130.37
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C46H81N3O6.2C45H79N3O6.2ClH/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-55-46(54)41(37-47-45(53)40-49(3)38-42(50)43(51)39-49)48-44(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-45(53)40(36-46-44(52)39-48-37-41(49)42(50)38-48)47-43(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*12-15,18-21,41-43,50-51H,4-11,16-17,22-40H2,1-3H3,(H-,47,48,52,53);2*11-14,17-20,40-42,49-50H,3-10,15-16,21-39H2,1-2H3,(H,46,52)(H,47,51);2*1H/b2*14-12-,15-13-,20-18-,21-19-;2*13-11-,14-12-,19-17-,20-18-;;/t41-,42+,43+;41-,42-,43+,49?;40-,41+,42+;40-,41-,42+;;/m0000../s1
InChIKeyUVNKIRBOONJCKB-XDWZCQIISA-N
XLogP29.48
TPSA506.32 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds140
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003133.54
LogP ≤ 529.48
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-[[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]amino]-2-oxoethyl]azanium
CID 121434498
bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
CID 155015557
[(9Z,12Z)-octadeca-9,12-dienyl] 2-[[2-[[(2R)-2-methoxypropyl]amino]acetyl]amino]-3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 145219718
[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582
[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate
CID 149358678
butyl 2,3-bis(octadecanoylamino)propanoate
CID 88849374
1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
CID 126556321
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride (CID 160936240) is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)CN1C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](CNC(=O)C[N+]1(C)C[C@@H](O)[C@H](O)C1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-].[Cl-].
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride?
The InChIKey is UVNKIRBOONJCKB-XDWZCQIISA-N. The full InChI is InChI=1S/2C46H81N3O6.2C45H79N3O6.2ClH/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-55-46(54)41(37-47-45(53)40-49(3)38-42(50)43(51)39-49)48-44(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-45(53)40(36-46-44(52)39-48-37-41(49)42(50)38-48)47-43(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2*12-15,18-21,41-43,50-51H,4-11,16-17,22-40H2,1-3H3,(H-,47,48,52,53);2*11-14,17-20,40-42,49-50H,3-10,15-16,21-39H2,1-2H3,(H,46,52)(H,47,51);2*1H/b2*14-12-,15-13-,20-18-,21-19-;2*13-11-,14-12-,19-17-,20-18-;;/t41-,42+,43+;41-,42-,43+,49?;40-,41+,42+;40-,41-,42+;;/m0000../s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride?
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride has a molecular weight of 3133.54 g/mol, XLogP of 29.48, 140 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-3-[[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]acetyl]amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate;dichloride is sourced from PubChem (CID 160936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).