[(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium

C30H45N7O6+2 — CID 58241813

About [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 58241813) has the molecular formula C30H45N7O6+2 and a molecular weight of 599.73 g/mol. Its IUPAC name is [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 58241813
• Molecular Formula: C30H45N7O6+2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.34
• IUPAC Name: [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: C=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC[NH+]=C(N)N)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C30H43N7O6/c1-4-15-37(3)16-11-29-23-18-7-8-21(24(23)43-25(29)20(38)9-10-30(29,41)22(37)17-18)42-28(40)36(2)14-13-34-26(39)19(31)6-5-12-35-27(32)33/h4,7-8,19,22,25,41H,1,5-6,9-17,31H2,2-3H3,(H4-,32,33,34,35,39)/p+2/t19-,22-,25-,29-,30+,37?/m0/s1
• InChIKey: WIWQWXAALVSRFW-SYDQRGCISA-P
• XLogP: -2.25
• TPSA: 197.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium (CID 58241813) is [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium is C=CC[N+]1(C)CC[C@]23c4c5ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC[NH+]=C(N)N)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5.

What is the InChIKey of [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is WIWQWXAALVSRFW-SYDQRGCISA-P. The full InChI is InChI=1S/C30H43N7O6/c1-4-15-37(3)16-11-29-23-18-7-8-21(24(23)43-25(29)20(38)9-10-30(29,41)22(37)17-18)42-28(40)36(2)14-13-34-26(39)19(31)6-5-12-35-27(32)33/h4,7-8,19,22,25,41H,1,5-6,9-17,31H2,2-3H3,(H4-,32,33,34,35,39)/p+2/t19-,22-,25-,29-,30+,37?/m0/s1.

What are the key properties of [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

[(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 599.73 g/mol, XLogP of -2.25, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-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-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 58241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).