(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium

C44H49N3O6SY-2 — CID 147961930

IUPAC(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium
SMILES[3H]/C=C1\C[C@H]2CCc3cc(OCc4c[c-]cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/[3H])C[C@H]5C=N6)c4)c(C)cc3C(=O)N2C1.[CH2-]C(=O)CC(C)(C)SC.[Y]
InChIInChI=1S/C37H36N3O5.C7H13OS.Y/c1-22-10-28-9-8-27-14-33(24(3)12-30(27)36(41)39(28)18-22)44-20-25-6-5-7-26(13-25)21-45-35-16-32-31(15-34(35)43-4)37(42)40-19-23(2)11-29(40)17-38-32;1-6(8)5-7(2,3)9-4;/h6-7,12-17,28-29H,1-2,8-11,18-21H2,3-4H3;1,5H2,2-4H3;/q2*-1;/t28-,29+;;/m1../s1/i1T,2T;;/b22-1+,23-2+;;
InChIKeySXUCENHRJVJUQS-LSZHSXLXSA-N
MW840.88 g/mol
LogP8.08
Rot. Bonds10

About (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium

(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium (PubChem CID 147961930) has the molecular formula C44H49N3O6SY-2 and a molecular weight of 840.88 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium.

Molecular Properties

Compound Name(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium
PubChem CID147961930
Molecular FormulaC44H49N3O6SY-2
Molecular Weight840.88 g/mol
Exact Mass840.26
IUPAC Name(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium
SMILES[3H]/C=C1\C[C@H]2CCc3cc(OCc4c[c-]cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/[3H])C[C@H]5C=N6)c4)c(C)cc3C(=O)N2C1.[CH2-]C(=O)CC(C)(C)SC.[Y]
InChIInChI=1S/C37H36N3O5.C7H13OS.Y/c1-22-10-28-9-8-27-14-33(24(3)12-30(27)36(41)39(28)18-22)44-20-25-6-5-7-26(13-25)21-45-35-16-32-31(15-34(35)43-4)37(42)40-19-23(2)11-29(40)17-38-32;1-6(8)5-7(2,3)9-4;/h6-7,12-17,28-29H,1-2,8-11,18-21H2,3-4H3;1,5H2,2-4H3;/q2*-1;/t28-,29+;;/m1../s1/i1T,2T;;/b22-1+,23-2+;;
InChIKeySXUCENHRJVJUQS-LSZHSXLXSA-N
XLogP8.08
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.88
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium with MolForge

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Related Compounds

N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide
CID 147724156
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4-methyl-4-methylsulfanylpentanamide
CID 147769707
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-[[3-[[(12aR)-3-methoxy-5-oxo-12,12a,13,14-tetrahydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;methane
CID 159069847
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4,4-trimethylpentanamide
CID 158025675
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158064552
(6aS)-3-[[5-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-3-pyridinyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121475753
methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
CID 59615968
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 162076950
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-N-(2-methoxyethyl)-4,4-dimethylhexanamide
CID 149069914

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium?
The IUPAC name of (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium (CID 147961930) is (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium.
What is the SMILES notation for (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium?
The canonical SMILES for (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium is [3H]/C=C1\C[C@H]2CCc3cc(OCc4c[c-]cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/[3H])C[C@H]5C=N6)c4)c(C)cc3C(=O)N2C1.[CH2-]C(=O)CC(C)(C)SC.[Y].
What is the InChIKey of (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium?
The InChIKey is SXUCENHRJVJUQS-LSZHSXLXSA-N. The full InChI is InChI=1S/C37H36N3O5.C7H13OS.Y/c1-22-10-28-9-8-27-14-33(24(3)12-30(27)36(41)39(28)18-22)44-20-25-6-5-7-26(13-25)21-45-35-16-32-31(15-34(35)43-4)37(42)40-19-23(2)11-29(40)17-38-32;1-6(8)5-7(2,3)9-4;/h6-7,12-17,28-29H,1-2,8-11,18-21H2,3-4H3;1,5H2,2-4H3;/q2*-1;/t28-,29+;;/m1../s1/i1T,2T;;/b22-1+,23-2+;;.
What are the key properties of (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium?
(6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium has a molecular weight of 840.88 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[3-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]benzene-5-id-1-yl]methoxy]-2-methoxy-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;4-methyl-4-methylsulfanylpentan-2-one;yttrium is sourced from PubChem (CID 147961930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).