[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate

C40H51NO7 — CID 11354309

IUPAC[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)CC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)CCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C40H51NO7/c1-2-3-4-5-15-22-36(43)41(26-31-18-11-7-12-19-31)27-33-25-34-38(46-33)40(45-29-32-20-13-8-14-21-32)39(35(28-42)47-34)48-37(44)24-23-30-16-9-6-10-17-30/h6-14,16-21,33-35,38-40,42H,2-5,15,22-29H2,1H3/t33?,34-,35-,38+,39-,40-/m1/s1
InChIKeyUBEYXHOATZDXNS-GYNFDLANSA-N
MW657.85 g/mol
LogP6.42
Rot. Bonds18

About [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate

[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate (PubChem CID 11354309) has the molecular formula C40H51NO7 and a molecular weight of 657.85 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
PubChem CID11354309
Molecular FormulaC40H51NO7
Molecular Weight657.85 g/mol
Exact Mass657.37
IUPAC Name[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)CC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)CCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C40H51NO7/c1-2-3-4-5-15-22-36(43)41(26-31-18-11-7-12-19-31)27-33-25-34-38(46-33)40(45-29-32-20-13-8-14-21-32)39(35(28-42)47-34)48-37(44)24-23-30-16-9-6-10-17-30/h6-14,16-21,33-35,38-40,42H,2-5,15,22-29H2,1H3/t33?,34-,35-,38+,39-,40-/m1/s1
InChIKeyUBEYXHOATZDXNS-GYNFDLANSA-N
XLogP6.42
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate with MolForge

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Related Compounds

[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate
CID 11353423
[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
CID 72749080
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 2-phenylacetate
CID 11191494
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[[(2-methoxyacetyl)amino]methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11237200
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11272079
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
[(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
CID 90111606
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The IUPAC name of [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate (CID 11354309) is [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate.
What is the SMILES notation for [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The canonical SMILES for [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate is CCCCCCCC(=O)N(Cc1ccccc1)CC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)CCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The InChIKey is UBEYXHOATZDXNS-GYNFDLANSA-N. The full InChI is InChI=1S/C40H51NO7/c1-2-3-4-5-15-22-36(43)41(26-31-18-11-7-12-19-31)27-33-25-34-38(46-33)40(45-29-32-20-13-8-14-21-32)39(35(28-42)47-34)48-37(44)24-23-30-16-9-6-10-17-30/h6-14,16-21,33-35,38-40,42H,2-5,15,22-29H2,1H3/t33?,34-,35-,38+,39-,40-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate has a molecular weight of 657.85 g/mol, XLogP of 6.42, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate is sourced from PubChem (CID 11354309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).