24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol

C₃₉H₄₄F₃N₅O — CID 170957373

About 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol

24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol (PubChem CID 170957373) has the molecular formula C₃₉H₄₄F₃N₅O and a molecular weight of 655.81 g/mol. Its IUPAC name is 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol.

Molecular Properties

• Compound Name: 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol
• PubChem CID: 170957373
• Molecular Formula: C₃₉H₄₄F₃N₅O
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.35
• IUPAC Name: 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol
• SMILES: C=C1CCCc2c(F)ccc3cc(O)cc(c23)-c2ccc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2
• InChI: InChI=1S/C39H44F3N5O/c1-24-5-2-7-30-33(41)11-8-26-19-28(48)20-32(35(26)30)29-9-10-31-37(36(29)42)44-34(12-15-39-14-4-18-47(39)23-27(40)21-39)45-38(31)46-17-3-6-25(22-46)13-16-43-24/h8-11,19-20,25,27,43,48H,1-7,12-18,21-23H2
• InChIKey: QTTFFYKILQWQFQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol?

The IUPAC name of 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol (CID 170957373) is 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol.

What is the SMILES notation for 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol?

The canonical SMILES for 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol is C=C1CCCc2c(F)ccc3cc(O)cc(c23)-c2ccc3c(nc(CCC45CCCN4CC(F)C5)nc3c2F)N2CCCC(CCN1)C2.

What is the InChIKey of 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol?

The InChIKey is QTTFFYKILQWQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O/c1-24-5-2-7-30-33(41)11-8-26-19-28(48)20-32(35(26)30)29-9-10-31-37(36(29)42)44-34(12-15-39-14-4-18-47(39)23-27(40)21-39)45-38(31)46-17-3-6-25(22-46)13-16-43-24/h8-11,19-20,25,27,43,48H,1-7,12-18,21-23H2.

What are the key properties of 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol?

24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol has a molecular weight of 655.81 g/mol, XLogP of 7.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24,33-difluoro-8-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-ol is sourced from PubChem (CID 170957373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170957373 — identifiers, structure, computed properties (public domain)

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