(23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol

C32H39F2N5O4 — CID 177062811

About (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol

(23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol (PubChem CID 177062811) has the molecular formula C32H39F2N5O4 and a molecular weight of 595.69 g/mol. Its IUPAC name is (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol.

Molecular Properties

• Compound Name: (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
• PubChem CID: 177062811
• Molecular Formula: C32H39F2N5O4
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.30
• IUPAC Name: (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
• SMILES: Cc1cc(O)cc2c1CCOCCO[C@@H]1CCCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C32H39F2N5O4/c1-20-13-22(40)14-25-24(20)6-10-41-11-12-42-23-5-2-3-8-38(18-23)30-26-16-35-28(25)27(34)29(26)36-31(37-30)43-19-32-7-4-9-39(32)17-21(33)15-32/h13-14,16,21,23,40H,2-12,15,17-19H2,1H3/t21-,23-,32+/m1/s1
• InChIKey: FJUOAFFDZFMDKW-KHJNJWRDSA-N
• XLogP: 4.75
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol?

The IUPAC name of (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol (CID 177062811) is (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol.

What is the SMILES notation for (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol?

The canonical SMILES for (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol is Cc1cc(O)cc2c1CCOCCO[C@@H]1CCCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol?

The InChIKey is FJUOAFFDZFMDKW-KHJNJWRDSA-N. The full InChI is InChI=1S/C32H39F2N5O4/c1-20-13-22(40)14-25-24(20)6-10-41-11-12-42-23-5-2-3-8-38(18-23)30-26-16-35-28(25)27(34)29(26)36-31(37-30)43-19-32-7-4-9-39(32)17-21(33)15-32/h13-14,16,21,23,40H,2-12,15,17-19H2,1H3/t21-,23-,32+/m1/s1.

What are the key properties of (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol?

(23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol has a molecular weight of 595.69 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol is sourced from PubChem (CID 177062811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).