[(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate

C55H62N2O10S — CID 155208485

About [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate

[(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate (PubChem CID 155208485) has the molecular formula C55H62N2O10S and a molecular weight of 943.17 g/mol. Its IUPAC name is [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate.

Molecular Properties

• Compound Name: [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
• PubChem CID: 155208485
• Molecular Formula: C55H62N2O10S
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.41
• IUPAC Name: [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
• SMILES: COc1c(OC(=O)Cc2sc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)c3ccccc23)ccc(C)c1[C@]12CCN(CC3CC3)[C@H](C)[C@]1(O)CCC(=O)[C@@H]2C
• InChI: InChI=1S/C55H62N2O10S/c1-30-9-15-40(49(64-4)47(30)52-21-23-56(28-33-10-11-33)32(3)54(52,62)19-17-38(58)31(52)2)65-45(60)26-42-36-7-5-6-8-37(36)43(68-42)27-46(61)66-41-16-14-35-25-44-55(63)20-18-39(59)51-53(55,48(35)50(41)67-51)22-24-57(44)29-34-12-13-34/h5-9,14-16,31-34,44,51,62-63H,10-13,17-29H2,1-4H3/t31-,32+,44+,51-,52+,53-,54+,55+/m0/s1
• InChIKey: BXKZCNQKIIOINA-XLAPZXPESA-N
• XLogP: 7.12
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	7.12
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-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The IUPAC name of [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate (CID 155208485) is [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate.

What is the SMILES notation for [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The canonical SMILES for [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate is COc1c(OC(=O)Cc2sc(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)c3ccccc23)ccc(C)c1[C@]12CCN(CC3CC3)[C@H](C)[C@]1(O)CCC(=O)[C@@H]2C.

What is the InChIKey of [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

The InChIKey is BXKZCNQKIIOINA-XLAPZXPESA-N. The full InChI is InChI=1S/C55H62N2O10S/c1-30-9-15-40(49(64-4)47(30)52-21-23-56(28-33-10-11-33)32(3)54(52,62)19-17-38(58)31(52)2)65-45(60)26-42-36-7-5-6-8-37(36)43(68-42)27-46(61)66-41-16-14-35-25-44-55(63)20-18-39(59)51-53(55,48(35)50(41)67-51)22-24-57(44)29-34-12-13-34/h5-9,14-16,31-34,44,51,62-63H,10-13,17-29H2,1-4H3/t31-,32+,44+,51-,52+,53-,54+,55+/m0/s1.

What are the key properties of [(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate?

[(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] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate has a molecular weight of 943.17 g/mol, XLogP of 7.12, 12 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-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate is sourced from PubChem (CID 155208485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).