(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol

C29H43N9O2 — CID 172573270

About (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol (PubChem CID 172573270) has the molecular formula C29H43N9O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol
• PubChem CID: 172573270
• Molecular Formula: C29H43N9O2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.35
• IUPAC Name: (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol
• SMILES: CCN(C)C1C2=C(CN(C)C[C@H](C)Oc3c(c(C)nn3C)-c3cc4c([nH]nc4c(C)n3)/C=C\2)N([C@@H](C)CO)N1C
• InChI: InChI=1S/C29H43N9O2/c1-10-35(7)28-21-11-12-23-22-13-24(30-20(5)27(22)32-31-23)26-19(4)33-36(8)29(26)40-18(3)14-34(6)15-25(21)38(37(28)9)17(2)16-39/h11-13,17-18,28,39H,10,14-16H2,1-9H3,(H,31,32)/b12-11-/t17-,18-,28?/m0/s1
• InChIKey: PSMQIWULBBXCNX-DEXJEZSKSA-N
• XLogP: 2.78
• TPSA: 101.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol (CID 172573270) is (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol is CCN(C)C1C2=C(CN(C)C[C@H](C)Oc3c(c(C)nn3C)-c3cc4c([nH]nc4c(C)n3)/C=C\2)N([C@@H](C)CO)N1C.

What is the InChIKey of (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol?

The InChIKey is PSMQIWULBBXCNX-DEXJEZSKSA-N. The full InChI is InChI=1S/C29H43N9O2/c1-10-35(7)28-21-11-12-23-22-13-24(30-20(5)27(22)32-31-23)26-19(4)33-36(8)29(26)40-18(3)14-34(6)15-25(21)38(37(28)9)17(2)16-39/h11-13,17-18,28,39H,10,14-16H2,1-9H3,(H,31,32)/b12-11-/t17-,18-,28?/m0/s1.

What are the key properties of (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol?

(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol has a molecular weight of 549.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol is sourced from PubChem (CID 172573270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).