(3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

C42H39N5O12 — CID 163168271

About (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal

(3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (PubChem CID 163168271) has the molecular formula C42H39N5O12 and a molecular weight of 805.80 g/mol. Its IUPAC name is (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.

Molecular Properties

• Compound Name: (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
• PubChem CID: 163168271
• Molecular Formula: C42H39N5O12
• Molecular Weight: 805.80 g/mol
• Exact Mass: 805.26
• IUPAC Name: (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
• SMILES: NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[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/C42H39N5O12/c43-41-45-38-29(39(55)46-41)44-19-47(38)27-10-4-3-7-22(27)21-12-16-57-42(13-5-6-14-42)37-33(53)32(52)34(54)40(59-37)58-35-25(21)17-26-28(36(35)56-18-20(49)11-15-48)31(51)24-9-2-1-8-23(24)30(26)50/h1-4,7-10,12,15-17,20-21,32-34,37,40,49,52-54H,5-6,11,13-14,18-19H2,(H2,43,46,55)/b16-12+/t20-,21+,32-,33-,34+,37-,40+/m1/s1
• InChIKey: UHQIFWURZQKSSK-RTTSRLFKSA-N
• XLogP: 1.44
• TPSA: 252.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	1.44
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,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The IUPAC name of (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal (CID 163168271) is (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal.

What is the SMILES notation for (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The canonical SMILES for (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[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,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

The InChIKey is UHQIFWURZQKSSK-RTTSRLFKSA-N. The full InChI is InChI=1S/C42H39N5O12/c43-41-45-38-29(39(55)46-41)44-19-47(38)27-10-4-3-7-22(27)21-12-16-57-42(13-5-6-14-42)37-33(53)32(52)34(54)40(59-37)58-35-25(21)17-26-28(36(35)56-18-20(49)11-15-48)31(51)24-9-2-1-8-23(24)30(26)50/h1-4,7-10,12,15-17,20-21,32-34,37,40,49,52-54H,5-6,11,13-14,18-19H2,(H2,43,46,55)/b16-12+/t20-,21+,32-,33-,34+,37-,40+/m1/s1.

What are the key properties of (3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal?

(3R)-4-[(1R,17S,18Z,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal has a molecular weight of 805.80 g/mol, XLogP of 1.44, 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,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163168271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).