(15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one

C36H37F4N5O3 — CID 172637817

About (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one

(15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one (PubChem CID 172637817) has the molecular formula C36H37F4N5O3 and a molecular weight of 663.72 g/mol. Its IUPAC name is (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one.

Molecular Properties

• Compound Name: (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one
• PubChem CID: 172637817
• Molecular Formula: C36H37F4N5O3
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.28
• IUPAC Name: (15R)-3,22,31-trifluoro-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),2,4,6(31),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(c(F)cc13)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N2
• InChI: InChI=1S/C36H37F4N5O3/c1-35-9-3-11-44(18-35)33-25-15-27(39)30(24-14-22(46)13-20-7-8-26(38)23(29(20)24)5-2-6-28(47)43-35)31(40)32(25)41-34(42-33)48-19-36-10-4-12-45(36)17-21(37)16-36/h7-8,13-15,21,46H,2-6,9-12,16-19H2,1H3,(H,43,47)/t21-,35-,36+/m1/s1
• InChIKey: WVDQKRHKLZCLAB-KNDVVMPCSA-N
• XLogP: 6.34
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The IUPAC name of (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one (CID 172637817) is (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one.

What is the SMILES notation for (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The canonical SMILES for (15R)-3,22,31-trifluoro-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),2,4,6(31),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(c(F)cc13)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N2.

What is the InChIKey of (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The InChIKey is WVDQKRHKLZCLAB-KNDVVMPCSA-N. The full InChI is InChI=1S/C36H37F4N5O3/c1-35-9-3-11-44(18-35)33-25-15-27(39)30(24-14-22(46)13-20-7-8-26(38)23(29(20)24)5-2-6-28(47)43-35)31(40)32(25)41-34(42-33)48-19-36-10-4-12-45(36)17-21(37)16-36/h7-8,13-15,21,46H,2-6,9-12,16-19H2,1H3,(H,43,47)/t21-,35-,36+/m1/s1.

What are the key properties of (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

(15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one has a molecular weight of 663.72 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-3,22,31-trifluoro-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),2,4,6(31),7,9,21,23,25,27-decaen-17-one is sourced from PubChem (CID 172637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).