1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one

C46H52N4O7 — CID 162881474

About 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one

1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one (PubChem CID 162881474) has the molecular formula C46H52N4O7 and a molecular weight of 772.94 g/mol. Its IUPAC name is 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one
• PubChem CID: 162881474
• Molecular Formula: C46H52N4O7
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.38
• IUPAC Name: 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one
• SMILES: CCCC(O)CC(O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)C1C#CC(O)c3ccc4c5c3C(CCC5CNC4N)c3c[nH]c4cn(cc34)C1O2
• InChI: InChI=1S/C46H52N4O7/c1-2-5-28(51)19-30(53)20-29(52)8-6-26-18-41-40(21-39(26)55)56-17-16-46(14-3-4-15-46)36-12-13-38(54)32-10-11-33-42-27(22-49-44(33)47)7-9-31(43(32)42)34-23-48-37-25-50(24-35(34)37)45(36)57-41/h10-11,18,21,23-25,27-28,30-31,36,38,44-45,48-49,51,53-55H,2-9,14-15,19-20,22,47H2,1H3
• InChIKey: AKTGEROCIHGBIM-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 175.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one?

The IUPAC name of 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one (CID 162881474) is 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one.

What is the SMILES notation for 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one?

The canonical SMILES for 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)C1C#CC(O)c3ccc4c5c3C(CCC5CNC4N)c3c[nH]c4cn(cc34)C1O2.

What is the InChIKey of 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one?

The InChIKey is AKTGEROCIHGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O7/c1-2-5-28(51)19-30(53)20-29(52)8-6-26-18-41-40(21-39(26)55)56-17-16-46(14-3-4-15-46)36-12-13-38(54)32-10-11-33-42-27(22-49-44(33)47)7-9-31(43(32)42)34-23-48-37-25-50(24-35(34)37)45(36)57-41/h10-11,18,21,23-25,27-28,30-31,36,38,44-45,48-49,51,53-55H,2-9,14-15,19-20,22,47H2,1H3.

What are the key properties of 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one?

1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one has a molecular weight of 772.94 g/mol, XLogP of 6.21, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162881474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).