(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one

C32H34ClF2N7O5 — CID 172637904

About (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one

(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one (PubChem CID 172637904) has the molecular formula C32H34ClF2N7O5 and a molecular weight of 670.12 g/mol. Its IUPAC name is (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one.

Molecular Properties

• Compound Name: (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
• PubChem CID: 172637904
• Molecular Formula: C32H34ClF2N7O5
• Molecular Weight: 670.12 g/mol
• Exact Mass: 669.23
• IUPAC Name: (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
• SMILES: C[C@]12COCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1c(c(Cl)cc3[nH]ncc13)CCCOC(=O)O2
• InChI: InChI=1S/C32H34ClF2N7O5/c1-31-15-41(7-9-44-16-31)28-21-12-36-27(24-19(4-2-8-45-30(43)47-31)22(33)10-23-20(24)13-37-40-23)25(35)26(21)38-29(39-28)46-17-32-5-3-6-42(32)14-18(34)11-32/h10,12-13,18H,2-9,11,14-17H2,1H3,(H,37,40)/t18-,31-,32+/m1/s1
• InChIKey: CKHGVNIZZXJGKK-SNQLIDMXSA-N
• XLogP: 5.01
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.12
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one?

The IUPAC name of (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one (CID 172637904) is (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one.

What is the SMILES notation for (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one?

The canonical SMILES for (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one is C[C@]12COCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1c(c(Cl)cc3[nH]ncc13)CCCOC(=O)O2.

What is the InChIKey of (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one?

The InChIKey is CKHGVNIZZXJGKK-SNQLIDMXSA-N. The full InChI is InChI=1S/C32H34ClF2N7O5/c1-31-15-41(7-9-44-16-31)28-21-12-36-27(24-19(4-2-8-45-30(43)47-31)22(33)10-23-20(24)13-37-40-23)25(35)26(21)38-29(39-28)46-17-32-5-3-6-42(32)14-18(34)11-32/h10,12-13,18H,2-9,11,14-17H2,1H3,(H,37,40)/t18-,31-,32+/m1/s1.

What are the key properties of (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one?

(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one has a molecular weight of 670.12 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one is sourced from PubChem (CID 172637904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).