26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one

C32H40N8O2 — CID 123257333

About 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one

26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one (PubChem CID 123257333) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one.

Molecular Properties

• Compound Name: 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
• PubChem CID: 123257333
• Molecular Formula: C32H40N8O2
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.33
• IUPAC Name: 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
• SMILES: CC1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNCC(=O)C2(CC2)N2CCN1CC2
• InChI: InChI=1S/C32H40N8O2/c1-22-23-3-2-4-26(15-23)37-30-16-24(5-10-34-30)25-18-35-31(36-19-25)40-21-28(41)17-27(40)6-9-33-20-29(42)32(7-8-32)39-13-11-38(22)12-14-39/h2-5,10,15-16,18-19,22,27-28,33,41H,6-9,11-14,17,20-21H2,1H3,(H,34,37)
• InChIKey: LNGIFYFXPWJVRX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one?

The IUPAC name of 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one (CID 123257333) is 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one.

What is the SMILES notation for 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one?

The canonical SMILES for 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one is CC1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNCC(=O)C2(CC2)N2CCN1CC2.

What is the InChIKey of 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one?

The InChIKey is LNGIFYFXPWJVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2/c1-22-23-3-2-4-26(15-23)37-30-16-24(5-10-34-30)25-18-35-31(36-19-25)40-21-28(41)17-27(40)6-9-33-20-29(42)32(7-8-32)39-13-11-38(22)12-14-39/h2-5,10,15-16,18-19,22,27-28,33,41H,6-9,11-14,17,20-21H2,1H3,(H,34,37).

What are the key properties of 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one?

26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one has a molecular weight of 568.73 g/mol, XLogP of 3.00, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one is sourced from PubChem (CID 123257333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).