(26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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

C32H35ClF2N8O4 — CID 177330395

About (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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

(26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 177330395) has the molecular formula C32H35ClF2N8O4 and a molecular weight of 669.13 g/mol. Its IUPAC name is (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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: (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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: 177330395
• Molecular Formula: C32H35ClF2N8O4
• Molecular Weight: 669.13 g/mol
• Exact Mass: 668.24
• IUPAC Name: (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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)CCCNC(=O)O2
• InChI: InChI=1S/C32H35ClF2N8O4/c1-31-15-42(8-9-45-16-31)28-21-12-37-27(24-19(4-2-6-36-30(44)47-31)22(33)10-23-20(24)13-38-41-23)25(35)26(21)39-29(40-28)46-17-32-5-3-7-43(32)14-18(34)11-32/h10,12-13,18H,2-9,11,14-17H2,1H3,(H,36,44)(H,38,41)/t18-,31+,32+/m1/s1
• InChIKey: RXXMOXGIXMOAAM-YPOGHAJZSA-N
• XLogP: 4.58
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 177330395) is (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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)CCCNC(=O)O2.

What is the InChIKey of (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 RXXMOXGIXMOAAM-YPOGHAJZSA-N. The full InChI is InChI=1S/C32H35ClF2N8O4/c1-31-15-42(8-9-45-16-31)28-21-12-37-27(24-19(4-2-6-36-30(44)47-31)22(33)10-23-20(24)13-38-41-23)25(35)26(21)39-29(40-28)46-17-32-5-3-7-43(32)14-18(34)11-32/h10,12-13,18H,2-9,11,14-17H2,1H3,(H,36,44)(H,38,41)/t18-,31+,32+/m1/s1.

What are the key properties of (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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?

(26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 669.13 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[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 177330395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).