[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate

C43H43ClF2N6O5 — CID 177326146

About [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate

[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate (PubChem CID 177326146) has the molecular formula C43H43ClF2N6O5 and a molecular weight of 797.30 g/mol. Its IUPAC name is [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate.

Molecular Properties

• Compound Name: [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate
• PubChem CID: 177326146
• Molecular Formula: C43H43ClF2N6O5
• Molecular Weight: 797.30 g/mol
• Exact Mass: 796.30
• IUPAC Name: [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate
• SMILES: Cc1cccc(Cl)c1C(=O)Oc1cc2c3c(cccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C43H43ClF2N6O5/c1-25-8-3-12-32(44)33(25)39(53)57-29-18-27-10-4-9-26-11-5-17-55-41(54)50-42(2)13-6-15-51(23-42)38-31-21-47-36(30(19-29)34(26)27)35(46)37(31)48-40(49-38)56-24-43-14-7-16-52(43)22-28(45)20-43/h3-4,8-10,12,18-19,21,28H,5-7,11,13-17,20,22-24H2,1-2H3,(H,50,54)/t28-,42-,43+/m1/s1
• InChIKey: GPABUBLFDXLJQH-UMLAHHDVSA-N
• XLogP: 8.15
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.30
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate?

The IUPAC name of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate (CID 177326146) is [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate.

What is the SMILES notation for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate?

The canonical SMILES for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate is Cc1cccc(Cl)c1C(=O)Oc1cc2c3c(cccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate?

The InChIKey is GPABUBLFDXLJQH-UMLAHHDVSA-N. The full InChI is InChI=1S/C43H43ClF2N6O5/c1-25-8-3-12-32(44)33(25)39(53)57-29-18-27-10-4-9-26-11-5-17-55-41(54)50-42(2)13-6-15-51(23-42)38-31-21-47-36(30(19-29)34(26)27)35(46)37(31)48-40(49-38)56-24-43-14-7-16-52(43)22-28(45)20-43/h3-4,8-10,12,18-19,21,28H,5-7,11,13-17,20,22-24H2,1-2H3,(H,50,54)/t28-,42-,43+/m1/s1.

What are the key properties of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate?

[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate has a molecular weight of 797.30 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-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-28-yl] 2-chloro-6-methylbenzoate is sourced from PubChem (CID 177326146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).