[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate

C50H50F2N2O10S2 — CID 155215101

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate (PubChem CID 155215101) has the molecular formula C50H50F2N2O10S2 and a molecular weight of 941.08 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate
• PubChem CID: 155215101
• Molecular Formula: C50H50F2N2O10S2
• Molecular Weight: 941.08 g/mol
• Exact Mass: 940.29
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate
• SMILES: O=C(Cc1sc2c(F)c(CC(=O)Oc3ccc4c5c3O[C@H]3C(O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)sc2c1F)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C50H50F2N2O10S2/c51-39-31(19-35(57)61-29-7-5-25-17-33-49(59)11-9-27(55)45-47(49,37(25)41(29)63-45)13-15-53(33)21-23-1-2-23)65-44-40(52)32(66-43(39)44)20-36(58)62-30-8-6-26-18-34-50(60)12-10-28(56)46-48(50,38(26)42(30)64-46)14-16-54(34)22-24-3-4-24/h5-8,23-24,27,33-34,45-46,55,59-60H,1-4,9-22H2/t27?,33-,34-,45+,46+,47+,48+,49-,50-/m1/s1
• InChIKey: NQSLLPMKNCWSHU-XNXHAVQLSA-N
• XLogP: 5.60
• TPSA: 155.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate (CID 155215101) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate is O=C(Cc1sc2c(F)c(CC(=O)Oc3ccc4c5c3O[C@H]3C(O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)sc2c1F)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate?

The InChIKey is NQSLLPMKNCWSHU-XNXHAVQLSA-N. The full InChI is InChI=1S/C50H50F2N2O10S2/c51-39-31(19-35(57)61-29-7-5-25-17-33-49(59)11-9-27(55)45-47(49,37(25)41(29)63-45)13-15-53(33)21-23-1-2-23)65-44-40(52)32(66-43(39)44)20-36(58)62-30-8-6-26-18-34-50(60)12-10-28(56)46-48(50,38(26)42(30)64-46)14-16-54(34)22-24-3-4-24/h5-8,23-24,27,33-34,45-46,55,59-60H,1-4,9-22H2/t27?,33-,34-,45+,46+,47+,48+,49-,50-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate has a molecular weight of 941.08 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-difluorothieno[3,2-b]thiophen-2-yl]acetate is sourced from PubChem (CID 155215101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).