[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate

C47H92N2O10 — CID 143927556

IUPAC[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC1OC1CC(C(O)CCCCC)N(CC)CCO)N(CC)CCO
InChIInChI=1S/C47H92N2O10/c1-5-9-11-12-16-22-28-42(53)40(48(7-3)32-34-50)26-21-15-13-19-25-31-47(56)58-39(37-52)38-57-46(55)30-24-18-14-17-23-29-44-45(59-44)36-41(49(8-4)33-35-51)43(54)27-20-10-6-2/h39-45,50-54H,5-38H2,1-4H3
InChIKeyVSRRAGLIUUBGRO-UHFFFAOYSA-N
MW845.26 g/mol
LogP7.47
Rot. Bonds43

About [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate

[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate (PubChem CID 143927556) has the molecular formula C47H92N2O10 and a molecular weight of 845.26 g/mol. Its IUPAC name is [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate.

Molecular Properties

Compound Name[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate
PubChem CID143927556
Molecular FormulaC47H92N2O10
Molecular Weight845.26 g/mol
Exact Mass844.68
IUPAC Name[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC1OC1CC(C(O)CCCCC)N(CC)CCO)N(CC)CCO
InChIInChI=1S/C47H92N2O10/c1-5-9-11-12-16-22-28-42(53)40(48(7-3)32-34-50)26-21-15-13-19-25-31-47(56)58-39(37-52)38-57-46(55)30-24-18-14-17-23-29-44-45(59-44)36-41(49(8-4)33-35-51)43(54)27-20-10-6-2/h39-45,50-54H,5-38H2,1-4H3
InChIKeyVSRRAGLIUUBGRO-UHFFFAOYSA-N
XLogP7.47
TPSA172.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
CID 157007153
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
CID 157007567
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
CID 157007156
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
CID 157008189
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157005162
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002505
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002713
1-hydroxybutan-2-yl 9,10-dihydroxyhexadecanoate;1-hydroxybutan-2-yl 9,16-dihydroxyhexadecanoate;1-hydroxybutan-2-yl 10,16-dihydroxyhexadecanoate;1-hydroxybutan-2-yl hexadecanoate;1-hydroxybutan-2-yl 8-(3-hexyloxiran-2-yl)octanoate;1-hydroxybutan-2-yl 9-hydroxyhexadecanoate;1-hydroxybutan-2-yl 10-hydroxyhexadecanoate;1-hydroxybutan-2-yl 16-hydroxyhexadecanoate;1-hydroxybutan-2-yl pentadecanoate;1-hydroxybutan-2-yl tetradecanoate;1-hydroxybutan-2-yl 9,10,16-trihydroxyhexadecanoate
CID 159929924
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
CID 134743314
(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate
CID 87397631

Frequently Asked Questions

What is the IUPAC name of [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate?
The IUPAC name of [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate (CID 143927556) is [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate.
What is the SMILES notation for [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate?
The canonical SMILES for [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate is CCCCCCCCC(O)C(CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC1OC1CC(C(O)CCCCC)N(CC)CCO)N(CC)CCO.
What is the InChIKey of [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate?
The InChIKey is VSRRAGLIUUBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N2O10/c1-5-9-11-12-16-22-28-42(53)40(48(7-3)32-34-50)26-21-15-13-19-25-31-47(56)58-39(37-52)38-57-46(55)30-24-18-14-17-23-29-44-45(59-44)36-41(49(8-4)33-35-51)43(54)27-20-10-6-2/h39-45,50-54H,5-38H2,1-4H3.
What are the key properties of [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate?
[1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate has a molecular weight of 845.26 g/mol, XLogP of 7.47, 43 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[3-[2-[ethyl(2-hydroxyethyl)amino]-3-hydroxyoctyl]oxiran-2-yl]octanoyloxy]-3-hydroxypropan-2-yl] 9-[ethyl(2-hydroxyethyl)amino]-10-hydroxyoctadecanoate is sourced from PubChem (CID 143927556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).