methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

C41H58N4O8 — CID 129114128

IUPACmethyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OCCCCNCCCNCCCCNCCCN)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C41H58N4O8/c1-49-31-17-15-30(16-18-31)41-36(29-13-5-4-6-14-29)35(39(47)51-3)38(46)40(41,48)37-33(50-2)27-32(28-34(37)53-41)52-26-10-9-22-45-25-12-24-44-21-8-7-20-43-23-11-19-42/h4-6,13-18,27-28,35-36,38,43-46,48H,7-12,19-26,42H2,1-3H3/t35-,36-,38-,40+,41+/m1/s1
InChIKeySTQRPEMLJZILBZ-WCNDXHKFSA-N
MW734.93 g/mol
LogP3.57
Rot. Bonds23

About methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 129114128) has the molecular formula C41H58N4O8 and a molecular weight of 734.93 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID129114128
Molecular FormulaC41H58N4O8
Molecular Weight734.93 g/mol
Exact Mass734.43
IUPAC Namemethyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OCCCCNCCCNCCCCNCCCN)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C41H58N4O8/c1-49-31-17-15-30(16-18-31)41-36(29-13-5-4-6-14-29)35(39(47)51-3)38(46)40(41,48)37-33(50-2)27-32(28-34(37)53-41)52-26-10-9-22-45-25-12-24-44-21-8-7-20-43-23-11-19-42/h4-6,13-18,27-28,35-36,38,43-46,48H,7-12,19-26,42H2,1-3H3/t35-,36-,38-,40+,41+/m1/s1
InChIKeySTQRPEMLJZILBZ-WCNDXHKFSA-N
XLogP3.57
TPSA165.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate (CID 129114128) is methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OCCCCNCCCNCCCCNCCCN)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is STQRPEMLJZILBZ-WCNDXHKFSA-N. The full InChI is InChI=1S/C41H58N4O8/c1-49-31-17-15-30(16-18-31)41-36(29-13-5-4-6-14-29)35(39(47)51-3)38(46)40(41,48)37-33(50-2)27-32(28-34(37)53-41)52-26-10-9-22-45-25-12-24-44-21-8-7-20-43-23-11-19-42/h4-6,13-18,27-28,35-36,38,43-46,48H,7-12,19-26,42H2,1-3H3/t35-,36-,38-,40+,41+/m1/s1.
What are the key properties of methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate?
methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 734.93 g/mol, XLogP of 3.57, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aR,8bS)-6-[4-[3-[4-(3-aminopropylamino)butylamino]propylamino]butoxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 129114128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).