[(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] 1,1-dioxo-1,4-thiazinane-4-carboxylate

C40H45F2N7O7S — CID 177327113

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate

[(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] 1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 177327113) has the molecular formula C40H45F2N7O7S and a molecular weight of 805.90 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] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• PubChem CID: 177327113
• Molecular Formula: C40H45F2N7O7S
• Molecular Weight: 805.90 g/mol
• Exact Mass: 805.31
• 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] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCS(=O)(=O)CC3)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C40H45F2N7O7S/c1-39-9-4-11-48(23-39)35-30-21-43-33(32(42)34(30)44-36(45-35)55-24-40-10-5-12-49(40)22-27(41)20-40)29-19-28(56-38(51)47-13-16-57(52,53)17-14-47)18-26-7-2-6-25(31(26)29)8-3-15-54-37(50)46-39/h2,6-7,18-19,21,27H,3-5,8-17,20,22-24H2,1H3,(H,46,50)/t27-,39-,40+/m1/s1
• InChIKey: DRJWHPATTQLASP-VKGBVYSDSA-N
• XLogP: 5.20
• TPSA: 156.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 177327113) 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] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCS(=O)(=O)CC3)cc3cccc(c13)CCCOC(=O)N2.

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] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The InChIKey is DRJWHPATTQLASP-VKGBVYSDSA-N. The full InChI is InChI=1S/C40H45F2N7O7S/c1-39-9-4-11-48(23-39)35-30-21-43-33(32(42)34(30)44-36(45-35)55-24-40-10-5-12-49(40)22-27(41)20-40)29-19-28(56-38(51)47-13-16-57(52,53)17-14-47)18-26-7-2-6-25(31(26)29)8-3-15-54-37(50)46-39/h2,6-7,18-19,21,27H,3-5,8-17,20,22-24H2,1H3,(H,46,50)/t27-,39-,40+/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] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

[(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] 1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 805.90 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 12 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] 1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 177327113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).