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

C195H198N16O22Y6-6 — CID 162289504

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

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium) (PubChem CID 162289504) has the molecular formula C195H198N16O22Y6-6 and a molecular weight of 3651.25 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium).

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium)
• PubChem CID: 162289504
• Molecular Formula: C195H198N16O22Y6-6
• Molecular Weight: 3651.25 g/mol
• Exact Mass: 3648.93
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium)
• SMILES: CCC.COc1cc2c(cc1OCc1cc(CCC(=O)C(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(CCC(C)=O)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(CC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C49H49N4O6.C48H46N4O6.C48H48N4O5.C47H47N4O5.C3H8.6Y/c1-29(2)44(54)15-14-31-17-32(27-58-45-23-40-38(16-30(45)3)48(55)52-36(25-50-40)20-34-10-6-8-12-41(34)52)19-33(18-31)28-59-47-24-43-39(22-46(47)57-5)49(56)53-37(26-51(43)4)21-35-11-7-9-13-42(35)53;1-29-16-38-42(49(3)25-36-20-34-10-6-8-12-40(34)51(36)47(38)54)23-44(29)57-27-32-17-31(15-14-30(2)53)18-33(19-32)28-58-46-24-43-39(22-45(46)56-5)48(55)52-37(26-50(43)4)21-35-11-7-9-13-41(35)52;1-29(2)15-31-17-32(27-56-44-23-42-38(16-30(44)3)47(53)51-36(25-49(42)4)20-34-11-7-9-13-40(34)51)19-33(18-31)28-57-46-24-43-39(22-45(46)55-6)48(54)52-37(26-50(43)5)21-35-12-8-10-14-41(35)52;1-28(2)14-30-16-31(26-55-43-22-39-37(15-29(43)3)46(52)50-35(24-48-39)19-33-10-6-8-12-40(33)50)18-32(17-30)27-56-45-23-42-38(21-44(45)54-5)47(53)51-36(25-49(42)4)20-34-11-7-9-13-41(34)51;1-3-2;;;;;;/h6-13,16-19,22-24,26,29,36-37,50H,14-15,20-21,25,27-28H2,1-5H3;6-13,16-19,22-26,36-37H,14-15,20-21,27-28H2,1-5H3;7-14,16-19,22-26,29,36-37H,15,20-21,27-28H2,1-6H3;6-13,15-18,21-23,25,28,35-36,48H,14,19-20,24,26-27H2,1-5H3;3H2,1-2H3;;;;;;/q-1;2*-2;-1;;;;;;;/t3*36-,37-;35-,36-;;;;;;;/m0000......./s1
• InChIKey: XWWGHASOZBMCLE-ZHKNBZIASA-N
• XLogP: 35.22
• TPSA: 350.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3651.25
LogP ≤ 5	35.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium)?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium) (CID 162289504) is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium).

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

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium) is CCC.COc1cc2c(cc1OCc1cc(CCC(=O)C(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(CCC(C)=O)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(CC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].[Y].[Y].[Y].

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

The InChIKey is XWWGHASOZBMCLE-ZHKNBZIASA-N. The full InChI is InChI=1S/C49H49N4O6.C48H46N4O6.C48H48N4O5.C47H47N4O5.C3H8.6Y/c1-29(2)44(54)15-14-31-17-32(27-58-45-23-40-38(16-30(45)3)48(55)52-36(25-50-40)20-34-10-6-8-12-41(34)52)19-33(18-31)28-59-47-24-43-39(22-46(47)57-5)49(56)53-37(26-51(43)4)21-35-11-7-9-13-42(35)53;1-29-16-38-42(49(3)25-36-20-34-10-6-8-12-40(34)51(36)47(38)54)23-44(29)57-27-32-17-31(15-14-30(2)53)18-33(19-32)28-58-46-24-43-39(22-45(46)56-5)48(55)52-37(26-50(43)4)21-35-11-7-9-13-41(35)52;1-29(2)15-31-17-32(27-56-44-23-42-38(16-30(44)3)47(53)51-36(25-49(42)4)20-34-11-7-9-13-40(34)51)19-33(18-31)28-57-46-24-43-39(22-45(46)55-6)48(54)52-37(26-50(43)5)21-35-12-8-10-14-41(35)52;1-28(2)14-30-16-31(26-55-43-22-39-37(15-29(43)3)46(52)50-35(24-48-39)19-33-10-6-8-12-40(33)50)18-32(17-30)27-56-45-23-42-38(21-44(45)54-5)47(53)51-36(25-49(42)4)20-34-11-7-9-13-41(34)51;1-3-2;;;;;;/h6-13,16-19,22-24,26,29,36-37,50H,14-15,20-21,25,27-28H2,1-5H3;6-13,16-19,22-26,36-37H,14-15,20-21,27-28H2,1-5H3;7-14,16-19,22-26,29,36-37H,15,20-21,27-28H2,1-6H3;6-13,15-18,21-23,25,28,35-36,48H,14,19-20,24,26-27H2,1-5H3;3H2,1-2H3;;;;;;/q-1;2*-2;-1;;;;;;;/t3*36-,37-;35-,36-;;;;;;;/m0000......./s1.

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

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium) has a molecular weight of 3651.25 g/mol, XLogP of 35.22, 39 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-(3-oxobutyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(4-methyl-3-oxopentyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;propane;hexakis(yttrium) is sourced from PubChem (CID 162289504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).