[(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-[8-[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-dimethoxynaphthalen-1-yl]acetate

C56H58N2O12 — CID 153313068

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-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-1-yl]acetate (PubChem CID 153313068) has the molecular formula C56H58N2O12 and a molecular weight of 951.08 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-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-1-yl]acetate
• PubChem CID: 153313068
• Molecular Formula: C56H58N2O12
• Molecular Weight: 951.08 g/mol
• Exact Mass: 950.40
• 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-[8-[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-dimethoxynaphthalen-1-yl]acetate
• SMILES: COc1cc(CC(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c2c(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc(OC)cc2c1
• InChI: InChI=1S/C56H58N2O12/c1-65-36-19-33-20-37(66-2)22-35(26-45(62)68-41-10-8-32-24-43-56(64)14-12-39(60)52-54(56,48(32)50(41)70-52)16-18-58(43)28-30-5-6-30)46(33)34(21-36)25-44(61)67-40-9-7-31-23-42-55(63)13-11-38(59)51-53(55,47(31)49(40)69-51)15-17-57(42)27-29-3-4-29/h7-10,19-22,29-30,42-43,51-52,63-64H,3-6,11-18,23-28H2,1-2H3/t42-,43-,51+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: GABPGJSXRYQBSZ-QJXBUSDRSA-N
• XLogP: 5.42
• TPSA: 170.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.08
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-1-yl]acetate (CID 153313068) 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-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-1-yl]acetate is COc1cc(CC(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c2c(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc(OC)cc2c1.

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-[8-[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-dimethoxynaphthalen-1-yl]acetate?

The InChIKey is GABPGJSXRYQBSZ-QJXBUSDRSA-N. The full InChI is InChI=1S/C56H58N2O12/c1-65-36-19-33-20-37(66-2)22-35(26-45(62)68-41-10-8-32-24-43-56(64)14-12-39(60)52-54(56,48(32)50(41)70-52)16-18-58(43)28-30-5-6-30)46(33)34(21-36)25-44(61)67-40-9-7-31-23-42-55(63)13-11-38(59)51-53(55,47(31)49(40)69-51)15-17-57(42)27-29-3-4-29/h7-10,19-22,29-30,42-43,51-52,63-64H,3-6,11-18,23-28H2,1-2H3/t42-,43-,51+,52+,53+,54+,55-,56-/m1/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-[8-[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-dimethoxynaphthalen-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-[8-[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-dimethoxynaphthalen-1-yl]acetate has a molecular weight of 951.08 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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-[8-[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-dimethoxynaphthalen-1-yl]acetate is sourced from PubChem (CID 153313068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).