[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate

C51H98N2O9 — CID 172578982

IUPAC[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate
SMILESCCCCCCCCCCC(O)CN(C)CCCC(=O)O[C@H]1COC2[C@H](OC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CO[C@@H]21
InChIInChI=1S/C51H98N2O9/c1-5-8-11-14-17-20-23-26-31-43(54)38-52(4)36-29-34-48(57)61-46-41-59-51-47(42-60-50(46)51)62-49(58)35-30-37-53(39-44(55)32-27-24-21-18-15-12-9-6-2)40-45(56)33-28-25-22-19-16-13-10-7-3/h43-47,50-51,54-56H,5-42H2,1-4H3/t43?,44?,45?,46-,47+,50+,51?/m0/s1
InChIKeyNYDGJQRKQCKHDP-BEKCXWTPSA-N
MW883.35 g/mol
LogP10.08
Rot. Bonds43

About [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate

[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate (PubChem CID 172578982) has the molecular formula C51H98N2O9 and a molecular weight of 883.35 g/mol. Its IUPAC name is [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate.

Molecular Properties

Compound Name[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate
PubChem CID172578982
Molecular FormulaC51H98N2O9
Molecular Weight883.35 g/mol
Exact Mass882.73
IUPAC Name[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate
SMILESCCCCCCCCCCC(O)CN(C)CCCC(=O)O[C@H]1COC2[C@H](OC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CO[C@@H]21
InChIInChI=1S/C51H98N2O9/c1-5-8-11-14-17-20-23-26-31-43(54)38-52(4)36-29-34-48(57)61-46-41-59-51-47(42-60-50(46)51)62-49(58)35-30-37-53(39-44(55)32-27-24-21-18-15-12-9-6-2)40-45(56)33-28-25-22-19-16-13-10-7-3/h43-47,50-51,54-56H,5-42H2,1-4H3/t43?,44?,45?,46-,47+,50+,51?/m0/s1
InChIKeyNYDGJQRKQCKHDP-BEKCXWTPSA-N
XLogP10.08
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.35
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate with MolForge

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Related Compounds

[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
CID 176659205
1-[3-[[(3S,3aS,6R,6aS)-6-[3-[bis(2-hydroxydodecyl)amino]propoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 172638482
heptadecan-9-yl 8-[[4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-oxobutyl]-(2-hydroxy-6-oxo-6-undecoxyhexyl)amino]-7-hydroxyoctanoate
CID 176659174
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate?
The IUPAC name of [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate (CID 172578982) is [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate.
What is the SMILES notation for [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate?
The canonical SMILES for [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate is CCCCCCCCCCC(O)CN(C)CCCC(=O)O[C@H]1COC2[C@H](OC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CO[C@@H]21.
What is the InChIKey of [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate?
The InChIKey is NYDGJQRKQCKHDP-BEKCXWTPSA-N. The full InChI is InChI=1S/C51H98N2O9/c1-5-8-11-14-17-20-23-26-31-43(54)38-52(4)36-29-34-48(57)61-46-41-59-51-47(42-60-50(46)51)62-49(58)35-30-37-53(39-44(55)32-27-24-21-18-15-12-9-6-2)40-45(56)33-28-25-22-19-16-13-10-7-3/h43-47,50-51,54-56H,5-42H2,1-4H3/t43?,44?,45?,46-,47+,50+,51?/m0/s1.
What are the key properties of [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate?
[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate has a molecular weight of 883.35 g/mol, XLogP of 10.08, 43 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate is sourced from PubChem (CID 172578982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).