(2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol

C26H34N8O2 — CID 177342036

About (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol

(2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol (PubChem CID 177342036) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol
• PubChem CID: 177342036
• Molecular Formula: C26H34N8O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.28
• IUPAC Name: (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol
• SMILES: CCN1Cc2c(c(C)nn2C[C@H](C)O)/C=C/c2[nH]nc3ncc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C26H34N8O2/c1-7-33-13-16(3)36-26-24(18(5)30-32(26)6)19-10-21-22(28-29-25(21)27-11-19)9-8-20-17(4)31-34(12-15(2)35)23(20)14-33/h8-11,15-16,35H,7,12-14H2,1-6H3,(H,27,28,29)/b9-8+/t15-,16-/m0/s1
• InChIKey: AXQOVZMZHLLSIV-FHQWLQQXSA-N
• XLogP: 3.33
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol (CID 177342036) is (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol is CCN1Cc2c(c(C)nn2C[C@H](C)O)/C=C/c2[nH]nc3ncc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1.

What is the InChIKey of (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The InChIKey is AXQOVZMZHLLSIV-FHQWLQQXSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-7-33-13-16(3)36-26-24(18(5)30-32(26)6)19-10-21-22(28-29-25(21)27-11-19)9-8-20-17(4)31-34(12-15(2)35)23(20)14-33/h8-11,15-16,35H,7,12-14H2,1-6H3,(H,27,28,29)/b9-8+/t15-,16-/m0/s1.

What are the key properties of (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

(2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol has a molecular weight of 490.61 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(8S,17E)-10-ethyl-3,5,8,15-tetramethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177342036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).