(4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate

C30H39N5O8 — CID 25004483

About (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate

(4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate (PubChem CID 25004483) has the molecular formula C30H39N5O8 and a molecular weight of 597.67 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate
• PubChem CID: 25004483
• Molecular Formula: C30H39N5O8
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.28
• IUPAC Name: (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate
• SMILES: C=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@H](CC(N)=O)NC(C)=O)c4O[C@H]2C(=O)CC[C@@]3([O-])[C@H]1C5
• InChI: InChI=1S/C30H39N5O8/c1-5-13-35(4)14-10-29-24-18-6-7-21(25(24)43-26(29)20(37)8-9-30(29,41)22(35)15-18)42-28(40)34(3)12-11-32-27(39)19(16-23(31)38)33-17(2)36/h5-7,19,22,26H,1,8-16H2,2-4H3,(H2,31,38)(H,32,39)(H,33,36)/t19-,22+,26-,29-,30+,35?/m0/s1
• InChIKey: ITFOBWMAQUOZBQ-NXYYZQSLSA-N
• XLogP: -0.96
• TPSA: 180.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate?

The IUPAC name of (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate (CID 25004483) is (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate.

What is the SMILES notation for (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate?

The canonical SMILES for (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate is C=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@H](CC(N)=O)NC(C)=O)c4O[C@H]2C(=O)CC[C@@]3([O-])[C@H]1C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate?

The InChIKey is ITFOBWMAQUOZBQ-NXYYZQSLSA-N. The full InChI is InChI=1S/C30H39N5O8/c1-5-13-35(4)14-10-29-24-18-6-7-21(25(24)43-26(29)20(37)8-9-30(29,41)22(35)15-18)42-28(40)34(3)12-11-32-27(39)19(16-23(31)38)33-17(2)36/h5-7,19,22,26H,1,8-16H2,2-4H3,(H2,31,38)(H,32,39)(H,33,36)/t19-,22+,26-,29-,30+,35?/m0/s1.

What are the key properties of (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate?

(4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate has a molecular weight of 597.67 g/mol, XLogP of -0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate is sourced from PubChem (CID 25004483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).