(9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one

C24H28IN8O3P — CID 172573466

About (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one

(9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one (PubChem CID 172573466) has the molecular formula C24H28IN8O3P and a molecular weight of 634.42 g/mol. Its IUPAC name is (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one.

Molecular Properties

• Compound Name: (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one
• PubChem CID: 172573466
• Molecular Formula: C24H28IN8O3P
• Molecular Weight: 634.42 g/mol
• Exact Mass: 634.11
• IUPAC Name: (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one
• SMILES: Cc1nn(C)c2c1-c1cc3c(nn(PI)c3cn1)/C=C/c1c(n(CCO)[nH]c1=O)CN1CCC[C@@H]1CO2
• InChI: InChI=1S/C24H28IN8O3P/c1-14-22-19-10-17-18(28-33(37-25)20(17)11-26-19)6-5-16-21(32(8-9-34)29-23(16)35)12-31-7-3-4-15(31)13-36-24(22)30(2)27-14/h5-6,10-11,15,34,37H,3-4,7-9,12-13H2,1-2H3,(H,29,35)/b6-5+/t15-/m1/s1
• InChIKey: IJWQLANTNMZBRN-LLYBFZRZSA-N
• XLogP: 2.94
• TPSA: 119.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.42
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one?

The IUPAC name of (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one (CID 172573466) is (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one.

What is the SMILES notation for (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one?

The canonical SMILES for (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one is Cc1nn(C)c2c1-c1cc3c(nn(PI)c3cn1)/C=C/c1c(n(CCO)[nH]c1=O)CN1CCC[C@@H]1CO2.

What is the InChIKey of (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one?

The InChIKey is IJWQLANTNMZBRN-LLYBFZRZSA-N. The full InChI is InChI=1S/C24H28IN8O3P/c1-14-22-19-10-17-18(28-33(37-25)20(17)11-26-19)6-5-16-21(32(8-9-34)29-23(16)35)12-31-7-3-4-15(31)13-36-24(22)30(2)27-14/h5-6,10-11,15,34,37H,3-4,7-9,12-13H2,1-2H3,(H,29,35)/b6-5+/t15-/m1/s1.

What are the key properties of (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one?

(9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one has a molecular weight of 634.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one is sourced from PubChem (CID 172573466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).