(6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C40H53N4O8P — CID 134566327

About (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 134566327) has the molecular formula C40H53N4O8P and a molecular weight of 748.86 g/mol. Its IUPAC name is (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 134566327
• Molecular Formula: C40H53N4O8P
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.36
• IUPAC Name: (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCCCP(=O)(CCCO)CCCOc4cc5c(cc4OC)C(=O)N4C/C(=C/C)C[C@H]4C(C)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C40H53N4O8P/c1-6-27-17-29-23-41-32-21-37(35(49-4)19-30(32)39(46)43(29)24-27)51-12-9-15-53(48,14-8-11-45)16-10-13-52-38-22-33-31(20-36(38)50-5)40(47)44-25-28(7-2)18-34(44)26(3)42-33/h6-7,19-23,26,29,34,42,45H,8-18,24-25H2,1-5H3/b27-6+,28-7+/t26?,29-,34-,53?/m0/s1
• InChIKey: ZMEGQJFVSPKHHF-MQWBWRSASA-N
• XLogP: 6.54
• TPSA: 139.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 134566327) is (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2C=Nc3cc(OCCCP(=O)(CCCO)CCCOc4cc5c(cc4OC)C(=O)N4C/C(=C/C)C[C@H]4C(C)N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is ZMEGQJFVSPKHHF-MQWBWRSASA-N. The full InChI is InChI=1S/C40H53N4O8P/c1-6-27-17-29-23-41-32-21-37(35(49-4)19-30(32)39(46)43(29)24-27)51-12-9-15-53(48,14-8-11-45)16-10-13-52-38-22-33-31(20-36(38)50-5)40(47)44-25-28(7-2)18-34(44)26(3)42-33/h6-7,19-23,26,29,34,42,45H,8-18,24-25H2,1-5H3/b27-6+,28-7+/t26?,29-,34-,53?/m0/s1.

What are the key properties of (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 748.86 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8E)-3-[3-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-6-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-(3-hydroxypropyl)phosphoryl]propoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 134566327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).