ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol

About ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol

ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol (PubChem CID 172572965) has the molecular formula C27H40IN8O3P and a molecular weight of 682.55 g/mol. Its IUPAC name is ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol.

Molecular Properties

Compound Name	ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol
PubChem CID	172572965
Molecular Formula	C27H40IN8O3P
Molecular Weight	682.55 g/mol
Exact Mass	682.20
IUPAC Name	ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol
SMILES	CC.Cc1nn(C)c2c1-c1cc3c(nn(PI)c3c(C)n1)/C=C\C1=C(CN(C)CC(C)O2)N(C(C)CO)NC1O
InChI	InChI=1S/C25H34IN8O3P.C2H6/c1-13(12-35)33-21-11-31(5)10-14(2)37-25-22(15(3)28-32(25)6)20-9-18-19(8-7-17(21)24(36)30-33)29-34(38-26)23(18)16(4)27-20;1-2/h7-9,13-14,24,30,35-36,38H,10-12H2,1-6H3;1-2H3/b8-7-;
InChIKey	XDQJULGGDHZKIZ-CFYXSCKTSA-N
XLogP	3.77
TPSA	116.73 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol?

The IUPAC name of ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol (CID 172572965) is ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol.

What is the SMILES notation for ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol?

The canonical SMILES for ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol is CC.Cc1nn(C)c2c1-c1cc3c(nn(PI)c3c(C)n1)/C=C\C1=C(CN(C)CC(C)O2)N(C(C)CO)NC1O.

What is the InChIKey of ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol?

The InChIKey is XDQJULGGDHZKIZ-CFYXSCKTSA-N. The full InChI is InChI=1S/C25H34IN8O3P.C2H6/c1-13(12-35)33-21-11-31(5)10-14(2)37-25-22(15(3)28-32(25)6)20-9-18-19(8-7-17(21)24(36)30-33)29-34(38-26)23(18)16(4)27-20;1-2/h7-9,13-14,24,30,35-36,38H,10-12H2,1-6H3;1-2H3/b8-7-;.

What are the key properties of ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol?

ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol has a molecular weight of 682.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(17E)-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5,8,10,23-pentamethyl-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),17,19,22,25-octaen-15-ol is sourced from PubChem (CID 172572965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).