ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol

C41H56FN3O6 — CID 144908253

About ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol

ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144908253) has the molecular formula C41H56FN3O6 and a molecular weight of 705.91 g/mol. Its IUPAC name is ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144908253
• Molecular Formula: C41H56FN3O6
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.42
• IUPAC Name: ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC.CC(C)(C)O.Cc1c(CC(=O)O)c2n3cc(nc3c1C(C)O)-c1cccc(c1)-c1cc(F)ccc1OCCCCCOC1(C)CCN2CC1
• InChI: InChI=1S/C35H40FN3O5.C4H10O.C2H6/c1-22-27(20-31(41)42)34-38-14-12-35(3,13-15-38)44-17-6-4-5-16-43-30-11-10-26(36)19-28(30)24-8-7-9-25(18-24)29-21-39(34)33(37-29)32(22)23(2)40;1-4(2,3)5;1-2/h7-11,18-19,21,23,40H,4-6,12-17,20H2,1-3H3,(H,41,42);5H,1-3H3;1-2H3
• InChIKey: WOMPLJQHGSKBHR-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 116.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol (CID 144908253) is ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1c(CC(=O)O)c2n3cc(nc3c1C(C)O)-c1cccc(c1)-c1cc(F)ccc1OCCCCCOC1(C)CCN2CC1.

What is the InChIKey of ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is WOMPLJQHGSKBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O5.C4H10O.C2H6/c1-22-27(20-31(41)42)34-38-14-12-35(3,13-15-38)44-17-6-4-5-16-43-30-11-10-26(36)19-28(30)24-8-7-9-25(18-24)29-21-39(34)33(37-29)32(22)23(2)40;1-4(2,3)5;1-2/h7-11,18-19,21,23,40H,4-6,12-17,20H2,1-3H3,(H,41,42);5H,1-3H3;1-2H3.

What are the key properties of ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol?

ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 705.91 g/mol, XLogP of 8.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[17-fluoro-5-(1-hydroxyethyl)-4,28-dimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144908253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).