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

C27H36N8O3 — CID 177367493

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

(2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (PubChem CID 177367493) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
• PubChem CID: 177367493
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
• SMILES: CCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C\c2cnc3ncc(cn23)-c2cnn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C27H36N8O3/c1-7-33-14-19(5)38-26-23(12-30-32(26)6)20-10-28-27-29-11-21(34(27)15-20)8-9-22-24(16-33)35(13-18(4)36)31-25(22)37-17(2)3/h8-12,15,17-19,36H,7,13-14,16H2,1-6H3/b9-8-/t18-,19-/m0/s1
• InChIKey: DVCKZLIJDHAJCO-IDPBEMBBSA-N
• XLogP: 3.27
• TPSA: 107.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (CID 177367493) is (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is CCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C\c2cnc3ncc(cn23)-c2cnn(C)c2O[C@@H](C)C1.

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

The InChIKey is DVCKZLIJDHAJCO-IDPBEMBBSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-7-33-14-19(5)38-26-23(12-30-32(26)6)20-10-28-27-29-11-21(34(27)15-20)8-9-22-24(16-33)35(13-18(4)36)31-25(22)37-17(2)3/h8-12,15,17-19,36H,7,13-14,16H2,1-6H3/b9-8-/t18-,19-/m0/s1.

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

(2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol has a molecular weight of 520.64 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(8S,17E)-10-ethyl-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177367493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).