(2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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

C31H42FN7O4 — CID 177061607

About (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 177061607) has the molecular formula C31H42FN7O4 and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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: 177061607
• Molecular Formula: C31H42FN7O4
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.33
• IUPAC Name: (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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: CCOCc1nn(C)c2c1-c1cc(F)c3n[nH]c(c3c1)/C=C/c1c(OC(C)C)nn(C[C@H](C)O)c1CN(CC)C[C@H](C)O2
• InChI: InChI=1S/C31H42FN7O4/c1-8-38-15-20(6)43-31-28(26(17-41-9-2)35-37(31)7)21-12-23-25(33-34-29(23)24(32)13-21)11-10-22-27(16-38)39(14-19(5)40)36-30(22)42-18(3)4/h10-13,18-20,40H,8-9,14-17H2,1-7H3,(H,33,34)/b11-10+/t19-,20-/m0/s1
• InChIKey: PFTYBEZSFAWHNV-FWEDTRJPSA-N
• XLogP: 4.78
• TPSA: 115.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 177061607) is (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 CCOCc1nn(C)c2c1-c1cc(F)c3n[nH]c(c3c1)/C=C/c1c(OC(C)C)nn(C[C@H](C)O)c1CN(CC)C[C@H](C)O2.

What is the InChIKey of (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 PFTYBEZSFAWHNV-FWEDTRJPSA-N. The full InChI is InChI=1S/C31H42FN7O4/c1-8-38-15-20(6)43-31-28(26(17-41-9-2)35-37(31)7)21-12-23-25(33-34-29(23)24(32)13-21)11-10-22-27(16-38)39(14-19(5)40)36-30(22)42-18(3)4/h10-13,18-20,40H,8-9,14-17H2,1-7H3,(H,33,34)/b11-10+/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 595.72 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(8S,17E)-3-(ethoxymethyl)-10-ethyl-23-fluoro-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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 177061607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).