(6aS)-3-[5-[[(6aS)-2,8-dimethyl-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

C39H48N4O7SY-2 — CID 147086596

About (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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)-2,8-dimethyl-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 147086596) has the molecular formula C39H48N4O7SY-2 and a molecular weight of 805.81 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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)-2,8-dimethyl-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: 147086596
• Molecular Formula: C39H48N4O7SY-2
• Molecular Weight: 805.81 g/mol
• Exact Mass: 805.23
• IUPAC Name: (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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: CC1=CN2C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(C)C[C@H]4C(O)[N-]5)cc3N=C[C@@H]2C1.CSC(C)(C)CO[C-]=O.[Y]
• InChI: InChI=1S/C33H38N4O5.C6H11O2S.Y/c1-19-10-23-16-34-26-14-29(21(3)12-24(26)32(39)36(23)17-19)41-8-6-5-7-9-42-30-15-27-25(13-22(30)4)33(40)37-18-20(2)11-28(37)31(38)35-27;1-6(2,9-3)4-8-5-7;/h12-18,23,28,31,38H,5-11H2,1-4H3,(H,35,40);4H2,1-3H3;/q;-1;/p-1/t23-,28-,31?;;/m0../s1
• InChIKey: MKBGNGZZUWQQBK-HDEFPQSDSA-M
• XLogP: 7.43
• TPSA: 132.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.81
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2,8-dimethyl-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)-2,8-dimethyl-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 147086596) is (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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)-2,8-dimethyl-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)-2,8-dimethyl-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 CC1=CN2C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4C)C(=O)N4C=C(C)C[C@H]4C(O)[N-]5)cc3N=C[C@@H]2C1.CSC(C)(C)CO[C-]=O.[Y].

What is the InChIKey of (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 MKBGNGZZUWQQBK-HDEFPQSDSA-M. The full InChI is InChI=1S/C33H38N4O5.C6H11O2S.Y/c1-19-10-23-16-34-26-14-29(21(3)12-24(26)32(39)36(23)17-19)41-8-6-5-7-9-42-30-15-27-25(13-22(30)4)33(40)37-18-20(2)11-28(37)31(38)35-27;1-6(2,9-3)4-8-5-7;/h12-18,23,28,31,38H,5-11H2,1-4H3,(H,35,40);4H2,1-3H3;/q;-1;/p-1/t23-,28-,31?;;/m0../s1.

What are the key properties of (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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)-2,8-dimethyl-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 805.81 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6aS)-2,8-dimethyl-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 147086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).