4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal

C44H53N5O15 — CID 163140647

About 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal

4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal (PubChem CID 163140647) has the molecular formula C44H53N5O15 and a molecular weight of 891.93 g/mol. Its IUPAC name is 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163140647
• Molecular Formula: C44H53N5O15
• Molecular Weight: 891.93 g/mol
• Exact Mass: 891.35
• IUPAC Name: 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal
• SMILES: NC1NC(=O)C2NCN(c3ccccc3C3c4cc5c(c(OCC(O)CC=O)c4OC4OC(COCC3CCCO)C(O)C(O)C4(O)CCO)C(=O)c3cc(CO)ccc3C5=O)C2N1
• InChI: InChI=1S/C44H53N5O15/c45-43-47-40-33(41(59)48-43)46-20-49(40)29-6-2-1-5-25(29)31-22(4-3-11-50)17-61-19-30-36(57)39(58)44(60,10-13-52)42(63-30)64-37-28(31)15-27-32(38(37)62-18-23(54)9-12-51)35(56)26-14-21(16-53)7-8-24(26)34(27)55/h1-2,5-8,12,14-15,22-23,30-31,33,36,39-40,42-43,46-47,50,52-54,57-58,60H,3-4,9-11,13,16-20,45H2,(H,48,59)
• InChIKey: JQNVOTIMIGKUTQ-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 312.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.93
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?

The IUPAC name of 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal (CID 163140647) is 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal is NC1NC(=O)C2NCN(c3ccccc3C3c4cc5c(c(OCC(O)CC=O)c4OC4OC(COCC3CCCO)C(O)C(O)C4(O)CCO)C(=O)c3cc(CO)ccc3C5=O)C2N1.

What is the InChIKey of 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?

The InChIKey is JQNVOTIMIGKUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N5O15/c45-43-47-40-33(41(59)48-43)46-20-49(40)29-6-2-1-5-25(29)31-22(4-3-11-50)17-61-19-30-36(57)39(58)44(60,10-13-52)42(63-30)64-37-28(31)15-27-32(38(37)62-18-23(54)9-12-51)35(56)26-14-21(16-53)7-8-24(26)34(27)55/h1-2,5-8,12,14-15,22-23,30-31,33,36,39-40,42-43,46-47,50,52-54,57-58,60H,3-4,9-11,13,16-20,45H2,(H,48,59).

What are the key properties of 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal?

4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal has a molecular weight of 891.93 g/mol, XLogP of -2.20, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-18-(3-hydroxypropyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaen-4-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163140647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).