5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one

C48H52N4O5 — CID 162824375

About 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one

5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one (PubChem CID 162824375) has the molecular formula C48H52N4O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one.

Molecular Properties

• Compound Name: 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
• PubChem CID: 162824375
• Molecular Formula: C48H52N4O5
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.39
• IUPAC Name: 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
• SMILES: CC1C=CC(C(O)CC(=O)CCc2ccc3c(c2)OC2C(C#CC(O)c4ccc5c6c4C(CCC6CNC5N)c4c[nH]c5cn2cc45)C2(C#CO3)CCCC2)CC1
• InChI: InChI=1S/C48H52N4O5/c1-28-4-8-30(9-5-28)41(55)23-32(53)11-6-29-7-17-42-43(22-29)57-47-38(48(20-21-56-42)18-2-3-19-48)15-16-40(54)34-13-14-35-44-31(24-51-46(35)49)10-12-33(45(34)44)36-25-50-39-27-52(47)26-37(36)39/h4,7-8,13-14,17,22,25-28,30-31,33,38,40-41,46-47,50-51,54-55H,2-3,5-6,9-12,18-19,23-24,49H2,1H3
• InChIKey: VYTASZQDTNPYNZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one?

The IUPAC name of 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one (CID 162824375) is 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one.

What is the SMILES notation for 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one?

The canonical SMILES for 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one is CC1C=CC(C(O)CC(=O)CCc2ccc3c(c2)OC2C(C#CC(O)c4ccc5c6c4C(CCC6CNC5N)c4c[nH]c5cn2cc45)C2(C#CO3)CCCC2)CC1.

What is the InChIKey of 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one?

The InChIKey is VYTASZQDTNPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O5/c1-28-4-8-30(9-5-28)41(55)23-32(53)11-6-29-7-17-42-43(22-29)57-47-38(48(20-21-56-42)18-2-3-19-48)15-16-40(54)34-13-14-35-44-31(24-51-46(35)49)10-12-33(45(34)44)36-25-50-39-27-52(47)26-37(36)39/h4,7-8,13-14,17,22,25-28,30-31,33,38,40-41,46-47,50-51,54-55H,2-3,5-6,9-12,18-19,23-24,49H2,1H3.

What are the key properties of 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one?

5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one has a molecular weight of 764.97 g/mol, XLogP of 7.55, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(29-amino-24-hydroxyspiro[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)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one is sourced from PubChem (CID 162824375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).