1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one

C47H59N4O6+ — CID 163118108

About 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one

1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one (PubChem CID 163118108) has the molecular formula C47H59N4O6+ and a molecular weight of 776.01 g/mol. Its IUPAC name is 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
• PubChem CID: 163118108
• Molecular Formula: C47H59N4O6+
• Molecular Weight: 776.01 g/mol
• Exact Mass: 775.44
• IUPAC Name: 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
• SMILES: CCCCCC(C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc(C(N)N)cc3CC3=C4C[NH+]1C=C4N=C3)C1(C#CO2)CCCC1)C(O)CC(O)CCC
• InChI: InChI=1S/C47H58N4O6/c1-3-5-6-10-36(42(55)26-34(52)9-4-2)41(54)16-11-30-12-18-43-44(23-30)57-46-38(47(21-22-56-43)19-7-8-20-47)15-17-40(53)35-14-13-31(45(48)49)24-32(35)25-33-27-50-39-29-51(46)28-37(33)39/h12-14,18,23-24,27,29,34,36,38,40,42,45-46,52-53,55H,3-11,16,19-20,25-26,28,48-49H2,1-2H3/p+1
• InChIKey: ANYFMSUFFOACMD-UHFFFAOYSA-O
• XLogP: 4.86
• TPSA: 165.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The IUPAC name of 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one (CID 163118108) is 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one.

What is the SMILES notation for 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The canonical SMILES for 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one is CCCCCC(C(=O)CCc1ccc2c(c1)OC1C(C#CC(O)c3ccc(C(N)N)cc3CC3=C4C[NH+]1C=C4N=C3)C1(C#CO2)CCCC1)C(O)CC(O)CCC.

What is the InChIKey of 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The InChIKey is ANYFMSUFFOACMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H58N4O6/c1-3-5-6-10-36(42(55)26-34(52)9-4-2)41(54)16-11-30-12-18-43-44(23-30)57-46-38(47(21-22-56-43)19-7-8-20-47)15-17-40(53)35-14-13-31(45(48)49)24-32(35)25-33-27-50-39-29-51(46)28-37(33)39/h12-14,18,23-24,27,29,34,36,38,40,42,45-46,52-53,55H,3-11,16,19-20,25-26,28,48-49H2,1-2H3/p+1.

What are the key properties of 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one has a molecular weight of 776.01 g/mol, XLogP of 4.86, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163118108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).