(15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one

C36H38F3N5O3 — CID 172637818

About (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one

(15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one (PubChem CID 172637818) has the molecular formula C36H38F3N5O3 and a molecular weight of 645.73 g/mol. Its IUPAC name is (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one.

Molecular Properties

• Compound Name: (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one
• PubChem CID: 172637818
• Molecular Formula: C36H38F3N5O3
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.29
• IUPAC Name: (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ccc13)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N2
• InChI: InChI=1S/C36H38F3N5O3/c1-35-11-3-13-43(19-35)33-26-9-8-24(27-16-23(45)15-21-7-10-28(38)25(30(21)27)5-2-6-29(46)42-35)31(39)32(26)40-34(41-33)47-20-36-12-4-14-44(36)18-22(37)17-36/h7-10,15-16,22,45H,2-6,11-14,17-20H2,1H3,(H,42,46)/t22-,35-,36+/m1/s1
• InChIKey: YJTQARVVLDALHJ-WGNCHYQKSA-N
• XLogP: 6.20
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one?

The IUPAC name of (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one (CID 172637818) is (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one.

What is the SMILES notation for (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one?

The canonical SMILES for (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ccc13)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N2.

What is the InChIKey of (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one?

The InChIKey is YJTQARVVLDALHJ-WGNCHYQKSA-N. The full InChI is InChI=1S/C36H38F3N5O3/c1-35-11-3-13-43(19-35)33-26-9-8-24(27-16-23(45)15-21-7-10-28(38)25(30(21)27)5-2-6-29(46)42-35)31(39)32(26)40-34(41-33)47-20-36-12-4-14-44(36)18-22(37)17-36/h7-10,15-16,22,45H,2-6,11-14,17-20H2,1H3,(H,42,46)/t22-,35-,36+/m1/s1.

What are the key properties of (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one?

(15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one has a molecular weight of 645.73 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-22,31-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-27-hydroxy-15-methyl-7,9,11,16-tetrazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2(31),3,5,7,9,21,23,25,27-decaen-17-one is sourced from PubChem (CID 172637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).