(17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol

C35H36F3N7O3 — CID 170957338

About (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol

(17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol (PubChem CID 170957338) has the molecular formula C35H36F3N7O3 and a molecular weight of 659.71 g/mol. Its IUPAC name is (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol.

Molecular Properties

• Compound Name: (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol
• PubChem CID: 170957338
• Molecular Formula: C35H36F3N7O3
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.28
• IUPAC Name: (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol
• SMILES: C=N/C1=N/OCCc2c(F)ccc3cc(O)cc(c23)-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CCCC(C1)C2
• InChI: InChI=1S/C35H36F3N7O3/c1-39-28-12-20-4-2-9-44(17-20)33-26-16-40-31(25-14-23(46)13-21-5-6-27(37)24(29(21)25)7-11-48-43-28)30(38)32(26)41-34(42-33)47-19-35-8-3-10-45(35)18-22(36)15-35/h5-6,13-14,16,20,22,46H,1-4,7-12,15,17-19H2/b43-28+/t20?,22-,35+/m1/s1
• InChIKey: IDDDPMNAOLGZAB-FHSNPBAISA-N
• XLogP: 5.98
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol?

The IUPAC name of (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol (CID 170957338) is (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol.

What is the SMILES notation for (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol?

The canonical SMILES for (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol is C=N/C1=N/OCCc2c(F)ccc3cc(O)cc(c23)-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CCCC(C1)C2.

What is the InChIKey of (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol?

The InChIKey is IDDDPMNAOLGZAB-FHSNPBAISA-N. The full InChI is InChI=1S/C35H36F3N7O3/c1-39-28-12-20-4-2-9-44(17-20)33-26-16-40-31(25-14-23(46)13-21-5-6-27(37)24(29(21)25)7-11-48-43-28)30(38)32(26)41-34(42-33)47-19-35-8-3-10-45(35)18-22(36)15-35/h5-6,13-14,16,20,22,46H,1-4,7-12,15,17-19H2/b43-28+/t20?,22-,35+/m1/s1.

What are the key properties of (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol?

(17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol has a molecular weight of 659.71 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-(methylideneamino)-19-oxa-3,7,9,11,18-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,17,22,24,26,28-undecaen-28-ol is sourced from PubChem (CID 170957338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).