1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one

C50H56N4O5 — CID 162838076

About 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one

1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one (PubChem CID 162838076) has the molecular formula C50H56N4O5 and a molecular weight of 793.02 g/mol. Its IUPAC name is 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one.

Molecular Properties

• Compound Name: 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
• PubChem CID: 162838076
• Molecular Formula: C50H56N4O5
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.43
• IUPAC Name: 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
• SMILES: CCCCCC(O)CC(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc(C(N)NCCc4ccccc4)cc3Cc3c[nH]c4cn1cc34)C1(C#CO2)CCCC1
• InChI: InChI=1S/C50H56N4O5/c1-2-3-5-12-39(55)30-40(56)16-13-35-14-20-46-47(27-35)59-49-43(50(24-26-58-46)22-8-9-23-50)18-19-45(57)41-17-15-36(48(51)52-25-21-34-10-6-4-7-11-34)28-37(41)29-38-31-53-44-33-54(49)32-42(38)44/h4,6-7,10-11,14-15,17,20,27-28,31-33,39,43,45,48-49,52-53,55,57H,2-3,5,8-9,12-13,16,21-23,25,29-30,51H2,1H3
• InChIKey: JNURAPRSWBJGFY-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The IUPAC name of 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one (CID 162838076) is 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one.

What is the SMILES notation for 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The canonical SMILES for 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc(C(N)NCCc4ccccc4)cc3Cc3c[nH]c4cn1cc34)C1(C#CO2)CCCC1.

What is the InChIKey of 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The InChIKey is JNURAPRSWBJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O5/c1-2-3-5-12-39(55)30-40(56)16-13-35-14-20-46-47(27-35)59-49-43(50(24-26-58-46)22-8-9-23-50)18-19-45(57)41-17-15-36(48(51)52-25-21-34-10-6-4-7-11-34)28-37(41)29-38-31-53-44-33-54(49)32-42(38)44/h4,6-7,10-11,14-15,17,20,27-28,31-33,39,43,45,48-49,52-53,55,57H,2-3,5,8-9,12-13,16,21-23,25,29-30,51H2,1H3.

What are the key properties of 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one has a molecular weight of 793.02 g/mol, XLogP of 8.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one is sourced from PubChem (CID 162838076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).