(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium

C39H48N4O8SY-2 — CID 159287176

About (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium

(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium (PubChem CID 159287176) has the molecular formula C39H48N4O8SY-2 and a molecular weight of 821.81 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
• PubChem CID: 159287176
• Molecular Formula: C39H48N4O8SY-2
• Molecular Weight: 821.81 g/mol
• Exact Mass: 821.23
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C(O)[N-]3)N=C[C@@H]1CC(C)=CN1C2=O.CSC(C)(C)CO[C-]=O.[Y]
• InChI: InChI=1S/C33H38N4O6.C6H11O2S.Y/c1-19-10-22-16-34-25-14-30(29(41-4)13-24(25)32(39)36(22)17-19)43-9-7-5-6-8-42-28-15-26-23(12-21(28)3)33(40)37-18-20(2)11-27(37)31(38)35-26;1-6(2,9-3)4-8-5-7;/h12-18,22,27,31,38H,5-11H2,1-4H3,(H,35,40);4H2,1-3H3;/q;-1;/p-1/t22-,27-,31?;;/m0../s1
• InChIKey: QJDUJQUGXGTWRE-YREBYFTLSA-M
• XLogP: 7.13
• TPSA: 141.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.81
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?

The IUPAC name of (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium (CID 159287176) is (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium.

What is the SMILES notation for (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?

The canonical SMILES for (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium is COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1C=C(C)C[C@H]1C(O)[N-]3)N=C[C@@H]1CC(C)=CN1C2=O.CSC(C)(C)CO[C-]=O.[Y].

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?

The InChIKey is QJDUJQUGXGTWRE-YREBYFTLSA-M. The full InChI is InChI=1S/C33H38N4O6.C6H11O2S.Y/c1-19-10-22-16-34-25-14-30(29(41-4)13-24(25)32(39)36(22)17-19)43-9-7-5-6-8-42-28-15-26-23(12-21(28)3)33(40)37-18-20(2)11-27(37)31(38)35-26;1-6(2,9-3)4-8-5-7;/h12-18,22,27,31,38H,5-11H2,1-4H3,(H,35,40);4H2,1-3H3;/q;-1;/p-1/t22-,27-,31?;;/m0../s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium?

(6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium has a molecular weight of 821.81 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2,8-dimethyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-id-11-one;(2-methyl-2-methylsulfanylpropoxy)methanone;yttrium is sourced from PubChem (CID 159287176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).