6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid

C36H55N7O9 — CID 126656982

About 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid

6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid (PubChem CID 126656982) has the molecular formula C36H55N7O9 and a molecular weight of 729.88 g/mol. Its IUPAC name is 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid
• PubChem CID: 126656982
• Molecular Formula: C36H55N7O9
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.41
• IUPAC Name: 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid
• SMILES: COc1ccc(C)c2c1O[C@H]1C(OC(=O)N(CCCCCC(=O)O)CCNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213
• InChI: InChI=1S/C36H55N7O9/c1-22-12-13-26(50-5)30-29(22)35-16-20-42(4)23(2)36(35,49)15-14-27(31(35)52-30)51-34(48)43(19-8-6-7-11-28(45)46)21-18-39-32(47)25(41-24(3)44)10-9-17-40-33(37)38/h12-14,23,25,31,49H,6-11,15-21H2,1-5H3,(H,39,47)(H,41,44)(H,45,46)(H4,37,38,40)/t23-,25+,31+,35+,36-/m1/s1
• InChIKey: VSXIEHLZWHYHQM-YCRBWRDMSA-N
• XLogP: 1.50
• TPSA: 231.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid?

The IUPAC name of 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid (CID 126656982) is 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid is COc1ccc(C)c2c1O[C@H]1C(OC(=O)N(CCCCCC(=O)O)CCNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213.

What is the InChIKey of 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid?

The InChIKey is VSXIEHLZWHYHQM-YCRBWRDMSA-N. The full InChI is InChI=1S/C36H55N7O9/c1-22-12-13-26(50-5)30-29(22)35-16-20-42(4)23(2)36(35,49)15-14-27(31(35)52-30)51-34(48)43(19-8-6-7-11-28(45)46)21-18-39-32(47)25(41-24(3)44)10-9-17-40-33(37)38/h12-14,23,25,31,49H,6-11,15-21H2,1-5H3,(H,39,47)(H,41,44)(H,45,46)(H4,37,38,40)/t23-,25+,31+,35+,36-/m1/s1.

What are the key properties of 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid?

6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid has a molecular weight of 729.88 g/mol, XLogP of 1.50, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]amino]hexanoic acid is sourced from PubChem (CID 126656982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).