(2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol

C54H64F2N14O6 — CID 170618416

About (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol (PubChem CID 170618416) has the molecular formula C54H64F2N14O6 and a molecular weight of 1043.19 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol
• PubChem CID: 170618416
• Molecular Formula: C54H64F2N14O6
• Molecular Weight: 1043.19 g/mol
• Exact Mass: 1042.51
• IUPAC Name: (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol
• SMILES: CC(C)Oc1nn(CCO)c2c1/C=C\c1nn(Cn3ncc4c3O[C@@H](C)CN(C)Cc3c(c(OC(C)C)nn3[C@@H](C)CO)/C=C/c3n[nH]c5cc(F)c-4cc35)c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
• InChI: InChI=1S/C54H64F2N14O6/c1-30(2)73-51-35-12-14-46-40-19-38(41-22-57-65(8)53(41)76-34-10-9-15-66(25-34)27-49(35)67(62-51)16-17-71)44(56)21-48(40)68(61-46)29-69-54-42(23-58-69)37-18-39-45(59-60-47(39)20-43(37)55)13-11-36-50(26-64(7)24-33(6)75-54)70(32(5)28-72)63-52(36)74-31(3)4/h11-14,18-23,30-34,71-72H,9-10,15-17,24-29H2,1-8H3,(H,59,60)/b13-11+,14-12-/t32-,33-,34+/m0/s1
• InChIKey: XZYBIGSPWFRVKS-QEIQHUJYSA-N
• XLogP: 7.38
• TPSA: 201.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.19
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol (CID 170618416) is (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol is CC(C)Oc1nn(CCO)c2c1/C=C\c1nn(Cn3ncc4c3O[C@@H](C)CN(C)Cc3c(c(OC(C)C)nn3[C@@H](C)CO)/C=C/c3n[nH]c5cc(F)c-4cc35)c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1.

What is the InChIKey of (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The InChIKey is XZYBIGSPWFRVKS-QEIQHUJYSA-N. The full InChI is InChI=1S/C54H64F2N14O6/c1-30(2)73-51-35-12-14-46-40-19-38(41-22-57-65(8)53(41)76-34-10-9-15-66(25-34)27-49(35)67(62-51)16-17-71)44(56)21-48(40)68(61-46)29-69-54-42(23-58-69)37-18-39-45(59-60-47(39)20-43(37)55)13-11-36-50(26-64(7)24-33(6)75-54)70(32(5)28-72)63-52(36)74-31(3)4/h11-14,18-23,30-34,71-72H,9-10,15-17,24-29H2,1-8H3,(H,59,60)/b13-11+,14-12-/t32-,33-,34+/m0/s1.

What are the key properties of (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

(2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol has a molecular weight of 1043.19 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,17E)-24-fluoro-5-[[(8R,19E)-26-fluoro-15-(2-hydroxyethyl)-5-methyl-17-propan-2-yloxy-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-23-yl]methyl]-8,10-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol is sourced from PubChem (CID 170618416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).