(15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen

C37H44F2N6O4 — CID 177326593

About (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen

(15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen (PubChem CID 177326593) has the molecular formula C37H44F2N6O4 and a molecular weight of 674.79 g/mol. Its IUPAC name is (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen.

Molecular Properties

• Compound Name: (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen
• PubChem CID: 177326593
• Molecular Formula: C37H44F2N6O4
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.34
• IUPAC Name: (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen
• SMILES: CCOc1cc2c3c(cccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.[H][H]
• InChI: InChI=1S/C37H42F2N6O4.H2/c1-3-47-26-16-24-9-4-8-23-10-5-15-48-35(46)43-36(2)11-6-13-44(21-36)33-28-19-40-31(27(17-26)29(23)24)30(39)32(28)41-34(42-33)49-22-37-12-7-14-45(37)20-25(38)18-37;/h4,8-9,16-17,19,25H,3,5-7,10-15,18,20-22H2,1-2H3,(H,43,46);1H/t25-,36-,37+;/m1./s1
• InChIKey: ORHIDSDDAOGUOG-OSQQLITDSA-N
• XLogP: 6.62
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen?

The IUPAC name of (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen (CID 177326593) is (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen.

What is the SMILES notation for (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen?

The canonical SMILES for (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen is CCOc1cc2c3c(cccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.[H][H].

What is the InChIKey of (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen?

The InChIKey is ORHIDSDDAOGUOG-OSQQLITDSA-N. The full InChI is InChI=1S/C37H42F2N6O4.H2/c1-3-47-26-16-24-9-4-8-23-10-5-15-48-35(46)43-36(2)11-6-13-44(21-36)33-28-19-40-31(27(17-26)29(23)24)30(39)32(28)41-34(42-33)49-22-37-12-7-14-45(37)20-25(38)18-37;/h4,8-9,16-17,19,25H,3,5-7,10-15,18,20-22H2,1-2H3,(H,43,46);1H/t25-,36-,37+;/m1./s1.

What are the key properties of (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen?

(15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen has a molecular weight of 674.79 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-28-ethoxy-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one;molecular hydrogen is sourced from PubChem (CID 177326593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).