[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate

C54H60N2O10S — CID 155208464

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate (PubChem CID 155208464) has the molecular formula C54H60N2O10S and a molecular weight of 929.14 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
• PubChem CID: 155208464
• Molecular Formula: C54H60N2O10S
• Molecular Weight: 929.14 g/mol
• Exact Mass: 928.40
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
• SMILES: Cc1ccc(OC(=O)Cc2sc(CC(=O)Oc3ccc(C)c4c3O[C@H]3C(=O)CC[C@@]5(O)[C@@H](C)N(CC6CC6)CC[C@]435)c3ccccc23)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(=O)[C@@H]3O2
• InChI: InChI=1S/C54H60N2O10S/c1-29-9-15-39(47-45(29)51-21-23-55(27-33-11-12-33)31(3)53(51,61)19-17-37(57)49(51)65-47)63-43(59)25-41-35-7-5-6-8-36(35)42(67-41)26-44(60)64-40-16-10-30(2)46-48(40)66-50-38(58)18-20-54(62)32(4)56(28-34-13-14-34)24-22-52(46,50)54/h5-10,15-16,31-34,49-50,61-62H,11-14,17-28H2,1-4H3/t31-,32-,49+,50+,51+,52+,53-,54-/m1/s1
• InChIKey: ISMFQELJWGMNRZ-RAWKATSSSA-N
• XLogP: 7.01
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.14
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate (CID 155208464) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate is Cc1ccc(OC(=O)Cc2sc(CC(=O)Oc3ccc(C)c4c3O[C@H]3C(=O)CC[C@@]5(O)[C@@H](C)N(CC6CC6)CC[C@]435)c3ccccc23)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CCC(=O)[C@@H]3O2.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The InChIKey is ISMFQELJWGMNRZ-RAWKATSSSA-N. The full InChI is InChI=1S/C54H60N2O10S/c1-29-9-15-39(47-45(29)51-21-23-55(27-33-11-12-33)31(3)53(51,61)19-17-37(57)49(51)65-47)63-43(59)25-41-35-7-5-6-8-36(35)42(67-41)26-44(60)64-40-16-10-30(2)46-48(40)66-50-38(58)18-20-54(62)32(4)56(28-34-13-14-34)24-22-52(46,50)54/h5-10,15-16,31-34,49-50,61-62H,11-14,17-28H2,1-4H3/t31-,32-,49+,50+,51+,52+,53-,54-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate has a molecular weight of 929.14 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate is sourced from PubChem (CID 155208464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).