2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile

C26H31IN9O3P — CID 172573431

About 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile

2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile (PubChem CID 172573431) has the molecular formula C26H31IN9O3P and a molecular weight of 675.47 g/mol. Its IUPAC name is 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile
• PubChem CID: 172573431
• Molecular Formula: C26H31IN9O3P
• Molecular Weight: 675.47 g/mol
• Exact Mass: 675.13
• IUPAC Name: 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile
• SMILES: CCN1Cc2c(c(OCC#N)nn2CCO)/C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2O[C@H](C)C1
• InChI: InChI=1S/C26H31IN9O3P/c1-5-34-14-16(2)39-26-24(17(3)30-33(26)4)21-12-19-20(31-36(40-27)22(19)13-29-21)7-6-18-23(15-34)35(9-10-37)32-25(18)38-11-8-28/h6-7,12-13,16,37,40H,5,9-11,14-15H2,1-4H3/b7-6+/t16-/m1/s1
• InChIKey: YGMBKMBIKOJBMT-FYCOFBDGSA-N
• XLogP: 3.80
• TPSA: 132.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile (CID 172573431) is 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile is CCN1Cc2c(c(OCC#N)nn2CCO)/C=C/c2nn(PI)c3cnc(cc23)-c2c(C)nn(C)c2O[C@H](C)C1.

What is the InChIKey of 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The InChIKey is YGMBKMBIKOJBMT-FYCOFBDGSA-N. The full InChI is InChI=1S/C26H31IN9O3P/c1-5-34-14-16(2)39-26-24(17(3)30-33(26)4)21-12-19-20(31-36(40-27)22(19)13-29-21)7-6-18-23(15-34)35(9-10-37)32-25(18)38-11-8-28/h6-7,12-13,16,37,40H,5,9-11,14-15H2,1-4H3/b7-6+/t16-/m1/s1.

What are the key properties of 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile has a molecular weight of 675.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8R,17E)-10-ethyl-13-(2-hydroxyethyl)-21-iodophosphanyl-3,5,8-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile is sourced from PubChem (CID 172573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).