(3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal

C38H33N5O12 — CID 163146402

About (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal

(3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal (PubChem CID 163146402) has the molecular formula C38H33N5O12 and a molecular weight of 751.71 g/mol. Its IUPAC name is (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal.

Molecular Properties

• Compound Name: (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
• PubChem CID: 163146402
• Molecular Formula: C38H33N5O12
• Molecular Weight: 751.71 g/mol
• Exact Mass: 751.21
• IUPAC Name: (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
• SMILES: NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3/C=C\OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1
• InChI: InChI=1S/C38H33N5O12/c39-38-41-35-27(36(51)42-38)40-16-43(35)24-8-4-3-5-19(24)18-10-12-52-15-25-30(48)31(49)32(50)37(54-25)55-33-22(18)13-23-26(34(33)53-14-17(45)9-11-44)29(47)21-7-2-1-6-20(21)28(23)46/h1-8,10-13,17-18,25,30-32,37,45,48-50H,9,14-16H2,(H2,39,42,51)/b12-10-/t17-,18+,25+,30+,31-,32+,37-/m1/s1
• InChIKey: LTORCBUOOCXEDI-AVBHUANRSA-N
• XLogP: 0.12
• TPSA: 252.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.71
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?

The IUPAC name of (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal (CID 163146402) is (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal.

What is the SMILES notation for (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?

The canonical SMILES for (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal is NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3/C=C\OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1.

What is the InChIKey of (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?

The InChIKey is LTORCBUOOCXEDI-AVBHUANRSA-N. The full InChI is InChI=1S/C38H33N5O12/c39-38-41-35-27(36(51)42-38)40-16-43(35)24-8-4-3-5-19(24)18-10-12-52-15-25-30(48)31(49)32(50)37(54-25)55-33-22(18)13-23-26(34(33)53-14-17(45)9-11-44)29(47)21-7-2-1-6-20(21)28(23)46/h1-8,10-13,17-18,25,30-32,37,45,48-50H,9,14-16H2,(H2,39,42,51)/b12-10-/t17-,18+,25+,30+,31-,32+,37-/m1/s1.

What are the key properties of (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?

(3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal has a molecular weight of 751.71 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163146402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).