2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C37H45ClN3O11PS — CID 118941414

About 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 118941414) has the molecular formula C37H45ClN3O11PS and a molecular weight of 806.27 g/mol. Its IUPAC name is 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 118941414
• Molecular Formula: C37H45ClN3O11PS
• Molecular Weight: 806.27 g/mol
• Exact Mass: 805.22
• IUPAC Name: 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCC(C)SC)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C37H45ClN3O11PS/c1-22(54-3)21-51-37(45)41-28-17-32(31(49-2)16-26(28)35(43)39-14-9-12-27(39)36(41)44)50-15-8-4-5-13-33(42)40-20-23(19-38)34-25-11-7-6-10-24(25)30(18-29(34)40)52-53(46,47)48/h6-7,10-11,16-18,22-23,27,36,44H,4-5,8-9,12-15,19-21H2,1-3H3,(H2,46,47,48)/t22?,23-,27+,36?/m1/s1
• InChIKey: WATVBQIRRCCSJY-JYFNGZCHSA-N
• XLogP: 6.26
• TPSA: 175.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.27
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 118941414) is 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCC(C)SC)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is WATVBQIRRCCSJY-JYFNGZCHSA-N. The full InChI is InChI=1S/C37H45ClN3O11PS/c1-22(54-3)21-51-37(45)41-28-17-32(31(49-2)16-26(28)35(43)39-14-9-12-27(39)36(41)44)50-15-8-4-5-13-33(42)40-20-23(19-38)34-25-11-7-6-10-24(25)30(18-29(34)40)52-53(46,47)48/h6-7,10-11,16-18,22-23,27,36,44H,4-5,8-9,12-15,19-21H2,1-3H3,(H2,46,47,48)/t22?,23-,27+,36?/m1/s1.

What are the key properties of 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 806.27 g/mol, XLogP of 6.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylpropyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 118941414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).