(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)

C80H81N8O8Y3-3 — CID 162011913

About (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)

(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium) (PubChem CID 162011913) has the molecular formula C80H81N8O8Y3-3 and a molecular weight of 1549.29 g/mol. Its IUPAC name is (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium).

Molecular Properties

• Compound Name: (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)
• PubChem CID: 162011913
• Molecular Formula: C80H81N8O8Y3-3
• Molecular Weight: 1549.29 g/mol
• Exact Mass: 1548.34
• IUPAC Name: (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5[c-]cc6c(c5)N=C[C@@H]5C/C(=C\C)CN5C6=O)cc(C(C)(C)C)c4)[c-]cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5[c-]cc6c(c5)N=C[C@@H]5C/C(=C\C)CN5C6=O)cc(C(C)(C)C)c4)c(C)cc3C(=O)N2C1.[Y].[Y].[Y]
• InChI: InChI=1S/C40H41N4O4.C40H40N4O4.3Y/c1-7-26-15-31-19-41-35-16-32(8-9-33(35)38(45)44(31)21-26)47-22-27-12-28(14-29(13-27)40(4,5)6)23-48-37-17-36-34(11-25(37)3)39(46)43-20-24(2)10-30(43)18-42-36;1-6-25-15-30-19-41-36-17-32(8-10-34(36)38(45)43(30)21-25)47-23-27-12-28(14-29(13-27)40(3,4)5)24-48-33-9-11-35-37(18-33)42-20-31-16-26(7-2)22-44(31)39(35)46;;;/h7,9,11-14,16-19,30-31H,2,10,15,20-23H2,1,3-6H3;6-7,10-14,17-20,30-31H,15-16,21-24H2,1-5H3;;;/q-1;-2;;;/b26-7+;25-6+,26-7+;;;/t2*30-,31-;;;/m00.../s1
• InChIKey: UZJULBYIERQQGG-QQHZNITFSA-N
• XLogP: 15.10
• TPSA: 167.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.29
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)?

The IUPAC name of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium) (CID 162011913) is (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium).

What is the SMILES notation for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)?

The canonical SMILES for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium) is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5[c-]cc6c(c5)N=C[C@@H]5C/C(=C\C)CN5C6=O)cc(C(C)(C)C)c4)[c-]cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5[c-]cc6c(c5)N=C[C@@H]5C/C(=C\C)CN5C6=O)cc(C(C)(C)C)c4)c(C)cc3C(=O)N2C1.[Y].[Y].[Y].

What is the InChIKey of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)?

The InChIKey is UZJULBYIERQQGG-QQHZNITFSA-N. The full InChI is InChI=1S/C40H41N4O4.C40H40N4O4.3Y/c1-7-26-15-31-19-41-35-16-32(8-9-33(35)38(45)44(31)21-26)47-22-27-12-28(14-29(13-27)40(4,5)6)23-48-37-17-36-34(11-25(37)3)39(46)43-20-24(2)10-30(43)18-42-36;1-6-25-15-30-19-41-36-17-32(8-10-34(36)38(45)43(30)21-25)47-23-27-12-28(14-29(13-27)40(3,4)5)24-48-33-9-11-35-37(18-33)42-20-31-16-26(7-2)22-44(31)39(35)46;;;/h7,9,11-14,16-19,30-31H,2,10,15,20-23H2,1,3-6H3;6-7,10-14,17-20,30-31H,15-16,21-24H2,1-5H3;;;/q-1;-2;;;/b26-7+;25-6+,26-7+;;;/t2*30-,31-;;;/m00.../s1.

What are the key properties of (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium)?

(6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium) has a molecular weight of 1549.29 g/mol, XLogP of 15.10, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8E)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-8-ethylidene-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-11-one;(6aS)-3-[[3-[[(6aS,8E)-8-ethylidene-11-oxo-2,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-2-id-3-yl]oxymethyl]-5-tert-butylphenyl]methoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;tris(yttrium) is sourced from PubChem (CID 162011913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).