2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate

C43H82NO8P — CID 91312885

IUPAC2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCC)OCCN)(C(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C43H82NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)43(42(48)39-45,52-53(49,50-6-3)51-38-37-44)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,42,45,48H,4-18,23-39,44H2,1-3H3/t42-,43?,53?/m0/s1
InChIKeyDNRUJYPCTSYHHK-BUSSCGDYSA-N
MW772.10 g/mol
LogP11.43
Rot. Bonds41

About 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate

2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate (PubChem CID 91312885) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate.

Molecular Properties

Compound Name2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
PubChem CID91312885
Molecular FormulaC43H82NO8P
Molecular Weight772.10 g/mol
Exact Mass771.58
IUPAC Name2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCC)OCCN)(C(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C43H82NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)43(42(48)39-45,52-53(49,50-6-3)51-38-37-44)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,42,45,48H,4-18,23-39,44H2,1-3H3/t42-,43?,53?/m0/s1
InChIKeyDNRUJYPCTSYHHK-BUSSCGDYSA-N
XLogP11.43
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.10
LogP ≤ 511.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate with MolForge

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Related Compounds

chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
CID 173438757
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate
CID 87577708
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate
CID 54536727
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate
CID 87501631
2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 175066351
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
CID 87662549
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icos-11-enoate
CID 162789374
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 71571632
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91086046

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate?
The IUPAC name of 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate (CID 91312885) is 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate.
What is the SMILES notation for 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate?
The canonical SMILES for 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate is CCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCC)OCCN)(C(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)CO.
What is the InChIKey of 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate?
The InChIKey is DNRUJYPCTSYHHK-BUSSCGDYSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)43(42(48)39-45,52-53(49,50-6-3)51-38-37-44)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,42,45,48H,4-18,23-39,44H2,1-3H3/t42-,43?,53?/m0/s1.
What are the key properties of 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate?
2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate has a molecular weight of 772.10 g/mol, XLogP of 11.43, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate is sourced from PubChem (CID 91312885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).