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

C60H120N2O8 — CID 172638482

IUPAC1-[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
SMILESCCCCCCCCCCC(O)CN(CCCO[C@H]1CO[C@@H]2[C@H]1OC[C@H]2OCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N2O8/c1-5-9-13-17-21-25-29-33-39-53(63)47-61(48-54(64)40-34-30-26-22-18-14-10-6-2)43-37-45-67-57-51-69-60-58(52-70-59(57)60)68-46-38-44-62(49-55(65)41-35-31-27-23-19-15-11-7-3)50-56(66)42-36-32-28-24-20-16-12-8-4/h53-60,63-66H,5-52H2,1-4H3/t53?,54?,55?,56?,57-,58+,59-,60-/m0/s1
InChIKeyYTDBTDJNDXVDHF-WZLTYCDFSA-N
MW997.63 g/mol
LogP13.51
Rot. Bonds54

About 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

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 (PubChem CID 172638482) has the molecular formula C60H120N2O8 and a molecular weight of 997.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172638482
Molecular FormulaC60H120N2O8
Molecular Weight997.63 g/mol
Exact Mass996.90
IUPAC Name1-[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
SMILESCCCCCCCCCCC(O)CN(CCCO[C@H]1CO[C@@H]2[C@H]1OC[C@H]2OCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N2O8/c1-5-9-13-17-21-25-29-33-39-53(63)47-61(48-54(64)40-34-30-26-22-18-14-10-6-2)43-37-45-67-57-51-69-60-58(52-70-59(57)60)68-46-38-44-62(49-55(65)41-35-31-27-23-19-15-11-7-3)50-56(66)42-36-32-28-24-20-16-12-8-4/h53-60,63-66H,5-52H2,1-4H3/t53?,54?,55?,56?,57-,58+,59-,60-/m0/s1
InChIKeyYTDBTDJNDXVDHF-WZLTYCDFSA-N
XLogP13.51
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.63
LogP ≤ 513.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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

[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
[(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
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-(dibutylamino)undecan-2-ol
CID 101275149
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
CID 139352416
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(O)CN(CCCO[C@H]1CO[C@@H]2[C@H]1OC[C@H]2OCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is YTDBTDJNDXVDHF-WZLTYCDFSA-N. The full InChI is InChI=1S/C60H120N2O8/c1-5-9-13-17-21-25-29-33-39-53(63)47-61(48-54(64)40-34-30-26-22-18-14-10-6-2)43-37-45-67-57-51-69-60-58(52-70-59(57)60)68-46-38-44-62(49-55(65)41-35-31-27-23-19-15-11-7-3)50-56(66)42-36-32-28-24-20-16-12-8-4/h53-60,63-66H,5-52H2,1-4H3/t53?,54?,55?,56?,57-,58+,59-,60-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 997.63 g/mol, XLogP of 13.51, 54 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172638482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).