(6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H45N3O9 — CID 58267675

About (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 58267675) has the molecular formula C38H45N3O9 and a molecular weight of 687.79 g/mol. Its IUPAC name is (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 58267675
• Molecular Formula: C38H45N3O9
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)ccc1OCCCCCCOc1cc2c(cc1CO)C(=O)N1CCC[C@H]1C=N2
• InChI: InChI=1S/C38H45N3O9/c1-47-37-16-24(32-17-36(50-40-32)25-13-26(20-42)31(23-45)27(14-25)21-43)8-9-34(37)48-11-4-2-3-5-12-49-35-18-33-30(15-28(35)22-44)38(46)41-10-6-7-29(41)19-39-33/h8-9,13-16,18-19,29,36,42-45H,2-7,10-12,17,20-23H2,1H3/t29-,36?/m0/s1
• InChIKey: RJXDTBWXLTZBDH-FIMWSPJOSA-N
• XLogP: 4.87
• TPSA: 162.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 58267675) is (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)ccc1OCCCCCCOc1cc2c(cc1CO)C(=O)N1CCC[C@H]1C=N2.

What is the InChIKey of (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is RJXDTBWXLTZBDH-FIMWSPJOSA-N. The full InChI is InChI=1S/C38H45N3O9/c1-47-37-16-24(32-17-36(50-40-32)25-13-26(20-42)31(23-45)27(14-25)21-43)8-9-34(37)48-11-4-2-3-5-12-49-35-18-33-30(15-28(35)22-44)38(46)41-10-6-7-29(41)19-39-33/h8-9,13-16,18-19,29,36,42-45H,2-7,10-12,17,20-23H2,1H3/t29-,36?/m0/s1.

What are the key properties of (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 687.79 g/mol, XLogP of 4.87, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-(hydroxymethyl)-3-[6-[2-methoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 58267675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).