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

C52H97NO10 — CID 176659174

IUPACheptadecan-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
SMILESCCCCCCCCCCCOC(=O)CCCC(O)CN(CCCC(=O)OC1COC2CCOC21)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C52H97NO10/c1-4-7-10-13-16-17-18-21-27-39-59-49(56)35-28-31-45(55)42-53(38-29-36-51(58)63-48-43-61-47-37-40-60-52(47)48)41-44(54)30-23-22-26-34-50(57)62-46(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h44-48,52,54-55H,4-43H2,1-3H3
InChIKeyCSAJKHBVHCQFLJ-UHFFFAOYSA-N
MW896.34 g/mol
LogP11.50
Rot. Bonds44

About 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

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 (PubChem CID 176659174) has the molecular formula C52H97NO10 and a molecular weight of 896.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptadecan-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
PubChem CID176659174
Molecular FormulaC52H97NO10
Molecular Weight896.34 g/mol
Exact Mass895.71
IUPAC Nameheptadecan-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
SMILESCCCCCCCCCCCOC(=O)CCCC(O)CN(CCCC(=O)OC1COC2CCOC21)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C52H97NO10/c1-4-7-10-13-16-17-18-21-27-39-59-49(56)35-28-31-45(55)42-53(38-29-36-51(58)63-48-43-61-47-37-40-60-52(47)48)41-44(54)30-23-22-26-34-50(57)62-46(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h44-48,52,54-55H,4-43H2,1-3H3
InChIKeyCSAJKHBVHCQFLJ-UHFFFAOYSA-N
XLogP11.50
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.34
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
[(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
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCOC(=O)CCCC(O)CN(CCCC(=O)OC1COC2CCOC21)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is CSAJKHBVHCQFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H97NO10/c1-4-7-10-13-16-17-18-21-27-39-59-49(56)35-28-31-45(55)42-53(38-29-36-51(58)63-48-43-61-47-37-40-60-52(47)48)41-44(54)30-23-22-26-34-50(57)62-46(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h44-48,52,54-55H,4-43H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 896.34 g/mol, XLogP of 11.50, 44 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176659174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).