(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium

C49H51N4O5SY- — CID 146899609

About (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium (PubChem CID 146899609) has the molecular formula C49H51N4O5SY- and a molecular weight of 896.94 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium
• PubChem CID: 146899609
• Molecular Formula: C49H51N4O5SY-
• Molecular Weight: 896.94 g/mol
• Exact Mass: 896.26
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium
• SMILES: COc1cc2c(cc1OCc1cc(CCSCC(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y]
• InChI: InChI=1S/C49H51N4O5S.Y/c1-30(2)29-59-15-14-32-17-33(27-57-45-23-41-39(16-31(45)3)48(54)52-37(25-50-41)20-35-10-6-8-12-42(35)52)19-34(18-32)28-58-47-24-44-40(22-46(47)56-5)49(55)53-38(26-51(44)4)21-36-11-7-9-13-43(36)53;/h6-13,16-19,22-24,26,30,37-38,50H,14-15,20-21,25,27-29H2,1-5H3;/q-1;/t37-,38-;/m0./s1
• InChIKey: PFLXFNDKVLGYCC-VRJWYGQHSA-N
• XLogP: 9.27
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium (CID 146899609) is (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium is COc1cc2c(cc1OCc1cc(CCSCC(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium?

The InChIKey is PFLXFNDKVLGYCC-VRJWYGQHSA-N. The full InChI is InChI=1S/C49H51N4O5S.Y/c1-30(2)29-59-15-14-32-17-33(27-57-45-23-41-39(16-31(45)3)48(54)52-37(25-50-41)20-35-10-6-8-12-42(35)52)19-34(18-32)28-58-47-24-44-40(22-46(47)56-5)49(55)53-38(26-51(44)4)21-36-11-7-9-13-43(36)53;/h6-13,16-19,22-24,26,30,37-38,50H,14-15,20-21,25,27-29H2,1-5H3;/q-1;/t37-,38-;/m0./s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium?

(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium has a molecular weight of 896.94 g/mol, XLogP of 9.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium is sourced from PubChem (CID 146899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).