(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C61H66N2O16 — CID 174301141

About (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 174301141) has the molecular formula C61H66N2O16 and a molecular weight of 1083.20 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
• PubChem CID: 174301141
• Molecular Formula: C61H66N2O16
• Molecular Weight: 1083.20 g/mol
• Exact Mass: 1082.44
• IUPAC Name: (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
• SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)CNCCOCCOCCNC(=O)[C@H]2[C@@H](O)[C@@]4(O)c5c(OC)cc(OC)cc5O[C@@]4(c4ccc(OC)cc4)[C@@H]2c2ccccc2)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C61H66N2O16/c1-70-40-21-17-38(18-22-40)60-51(36-13-9-7-10-14-36)49(55(65)58(60,68)53-45(74-5)31-42(72-3)33-47(53)78-60)44(64)35-62-25-27-76-29-30-77-28-26-63-57(67)50-52(37-15-11-8-12-16-37)61(39-19-23-41(71-2)24-20-39)59(69,56(50)66)54-46(75-6)32-43(73-4)34-48(54)79-61/h7-24,31-34,49-52,55-56,62,65-66,68-69H,25-30,35H2,1-6H3,(H,63,67)/t49-,50-,51-,52-,55-,56-,58+,59+,60+,61+/m1/s1
• InChIKey: KUHBFSFLSDMENL-NITYZMKESA-N
• XLogP: 5.25
• TPSA: 231.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.20
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?

The IUPAC name of (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 174301141) is (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?

The canonical SMILES for (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)CNCCOCCOCCNC(=O)[C@H]2[C@@H](O)[C@@]4(O)c5c(OC)cc(OC)cc5O[C@@]4(c4ccc(OC)cc4)[C@@H]2c2ccccc2)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?

The InChIKey is KUHBFSFLSDMENL-NITYZMKESA-N. The full InChI is InChI=1S/C61H66N2O16/c1-70-40-21-17-38(18-22-40)60-51(36-13-9-7-10-14-36)49(55(65)58(60,68)53-45(74-5)31-42(72-3)33-47(53)78-60)44(64)35-62-25-27-76-29-30-77-28-26-63-57(67)50-52(37-15-11-8-12-16-37)61(39-19-23-41(71-2)24-20-39)59(69,56(50)66)54-46(75-6)32-43(73-4)34-48(54)79-61/h7-24,31-34,49-52,55-56,62,65-66,68-69H,25-30,35H2,1-6H3,(H,63,67)/t49-,50-,51-,52-,55-,56-,58+,59+,60+,61+/m1/s1.

What are the key properties of (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?

(1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 1083.20 g/mol, XLogP of 5.25, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,3aR,8bS)-N-[2-[2-[2-[[2-[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 174301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).