2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol

C27H36N8O3 — CID 172572799

About 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol

2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol (PubChem CID 172572799) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol
• PubChem CID: 172572799
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol
• SMILES: CCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C(C)C)C2
• InChI: InChI=1S/C27H36N8O3/c1-7-37-26-19-8-9-21-20-12-22(28-13-23(20)30-29-21)25-18(5)31-33(6)27(25)38-17(4)14-34(16(2)3)15-24(19)35(32-26)10-11-36/h8-9,12-13,16-17,36H,7,10-11,14-15H2,1-6H3,(H,29,30)/b9-8+/t17-/m0/s1
• InChIKey: BFOLDXZJJZDNFQ-IJDCCNJMSA-N
• XLogP: 3.42
• TPSA: 119.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol?

The IUPAC name of 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol (CID 172572799) is 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol.

What is the SMILES notation for 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol?

The canonical SMILES for 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol is CCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C(C)C)C2.

What is the InChIKey of 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol?

The InChIKey is BFOLDXZJJZDNFQ-IJDCCNJMSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-7-37-26-19-8-9-21-20-12-22(28-13-23(20)30-29-21)25-18(5)31-33(6)27(25)38-17(4)14-34(16(2)3)15-24(19)35(32-26)10-11-36/h8-9,12-13,16-17,36H,7,10-11,14-15H2,1-6H3,(H,29,30)/b9-8+/t17-/m0/s1.

What are the key properties of 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol?

2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol has a molecular weight of 520.64 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-2-yl-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-13-yl]ethanol is sourced from PubChem (CID 172572799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).