(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate

C103H140N6O29S2Si2 — CID 90828396

About (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate

(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate (PubChem CID 90828396) has the molecular formula C103H140N6O29S2Si2 and a molecular weight of 2046.57 g/mol. Its IUPAC name is (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate
• PubChem CID: 90828396
• Molecular Formula: C103H140N6O29S2Si2
• Molecular Weight: 2046.57 g/mol
• Exact Mass: 2044.86
• IUPAC Name: (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate
• SMILES: C=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(CCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(OC)cc3C(=O)N2C1.COC(=O)OCCOCCCc1cc(COS(C)(=O)=O)cc(COS(C)(=O)=O)c1.COC(=O)OCCOCCCc1cc(CO[Si](C)(C)C(C)(C)C)cc(CO[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C45H50N4O10.C27H50O6Si2.C17H26O10S2.C14H14N2O3/c1-28-13-33-22-46-37-20-41(39(53-3)18-35(37)44(51)48(33)24-28)58-26-31-15-30(7-6-9-56-11-12-57-10-8-43(50)55-5)16-32(17-31)27-59-42-21-38-36(19-40(42)54-4)45(52)49-25-29(2)14-34(49)23-47-38;1-26(2,3)34(8,9)32-20-23-17-22(13-12-14-30-15-16-31-25(28)29-7)18-24(19-23)21-33-35(10,11)27(4,5)6;1-23-17(18)25-8-7-24-6-4-5-14-9-15(12-26-28(2,19)20)11-16(10-14)13-27-29(3,21)22;1-8-3-9-6-15-11-5-12(17)13(19-2)4-10(11)14(18)16(9)7-8/h15-23,33-34H,1-2,6-14,24-27H2,3-5H3;17-19H,12-16,20-21H2,1-11H3;9-11H,4-8,12-13H2,1-3H3;4-6,9,17H,1,3,7H2,2H3/t33-,34-;;;9-/m0..0/s1
• InChIKey: BPXACSMOTUZKRF-GVVAFYLESA-N
• XLogP: 17.08
• TPSA: 403.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.57
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate?

The IUPAC name of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate (CID 90828396) is (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate.

What is the SMILES notation for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate?

The canonical SMILES for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate is C=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(CCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)c4)c(OC)cc3C(=O)N2C1.COC(=O)OCCOCCCc1cc(COS(C)(=O)=O)cc(COS(C)(=O)=O)c1.COC(=O)OCCOCCCc1cc(CO[Si](C)(C)C(C)(C)C)cc(CO[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate?

The InChIKey is BPXACSMOTUZKRF-GVVAFYLESA-N. The full InChI is InChI=1S/C45H50N4O10.C27H50O6Si2.C17H26O10S2.C14H14N2O3/c1-28-13-33-22-46-37-20-41(39(53-3)18-35(37)44(51)48(33)24-28)58-26-31-15-30(7-6-9-56-11-12-57-10-8-43(50)55-5)16-32(17-31)27-59-42-21-38-36(19-40(42)54-4)45(52)49-25-29(2)14-34(49)23-47-38;1-26(2,3)34(8,9)32-20-23-17-22(13-12-14-30-15-16-31-25(28)29-7)18-24(19-23)21-33-35(10,11)27(4,5)6;1-23-17(18)25-8-7-24-6-4-5-14-9-15(12-26-28(2,19)20)11-16(10-14)13-27-29(3,21)22;1-8-3-9-6-15-11-5-12(17)13(19-2)4-10(11)14(18)16(9)7-8/h15-23,33-34H,1-2,6-14,24-27H2,3-5H3;17-19H,12-16,20-21H2,1-11H3;9-11H,4-8,12-13H2,1-3H3;4-6,9,17H,1,3,7H2,2H3/t33-,34-;;;9-/m0..0/s1.

What are the key properties of (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate?

(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate has a molecular weight of 2046.57 g/mol, XLogP of 17.08, 45 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;2-[3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propoxy]ethyl methyl carbonate;[3-[3-(2-methoxycarbonyloxyethoxy)propyl]-5-(methylsulfonyloxymethyl)phenyl]methyl methanesulfonate;methyl 3-[2-[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]propoxy]ethoxy]propanoate is sourced from PubChem (CID 90828396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).