[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C29H31BrN2O5S — CID 20639092

About [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639092) has the molecular formula C29H31BrN2O5S and a molecular weight of 599.55 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 20639092
• Molecular Formula: C29H31BrN2O5S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 598.11
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: C=CCN1CC[C@]23c4c5c(OC(C)=O)cc(O)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2cc(Br)cs2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C29H31BrN2O5S/c1-4-10-32-11-9-29-20-6-7-21(31(3)25(35)8-5-18-12-17(30)15-38-18)28(29)37-27-23(34)14-24(36-16(2)33)19(26(27)29)13-22(20)32/h4-5,8,12,14-15,20-22,28,34H,1,6-7,9-11,13H2,2-3H3/b8-5+/t20-,21+,22+,28-,29-/m0/s1
• InChIKey: QXVXGYBASNNMLY-LYKOGMOKSA-N
• XLogP: 4.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639092) is [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is C=CCN1CC[C@]23c4c5c(OC(C)=O)cc(O)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2cc(Br)cs2)CC[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The InChIKey is QXVXGYBASNNMLY-LYKOGMOKSA-N. The full InChI is InChI=1S/C29H31BrN2O5S/c1-4-10-32-11-9-29-20-6-7-21(31(3)25(35)8-5-18-12-17(30)15-38-18)28(29)37-27-23(34)14-24(36-16(2)33)19(26(27)29)13-22(20)32/h4-5,8,12,14-15,20-22,28,34H,1,6-7,9-11,13H2,2-3H3/b8-5+/t20-,21+,22+,28-,29-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 599.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 20639092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).