(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal

C41H39N5O14 — CID 163117503

IUPAC(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
SMILESNC1=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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/b12-8-/t20-,21+,28+,33+,36-,39-,41+/m1/s1
InChIKeyAIHYFZUBROBGAI-NWDDQNKLSA-N
MW825.78 g/mol
LogP-0.63
Rot. Bonds10

About (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal

(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal (PubChem CID 163117503) has the molecular formula C41H39N5O14 and a molecular weight of 825.78 g/mol. Its IUPAC name is (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal.

Molecular Properties

Compound Name(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
PubChem CID163117503
Molecular FormulaC41H39N5O14
Molecular Weight825.78 g/mol
Exact Mass825.25
IUPAC Name(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
SMILESNC1=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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/b12-8-/t20-,21+,28+,33+,36-,39-,41+/m1/s1
InChIKeyAIHYFZUBROBGAI-NWDDQNKLSA-N
XLogP-0.63
TPSA292.92 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.78
LogP ≤ 5-0.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?
The IUPAC name of (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal (CID 163117503) is (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal.
What is the SMILES notation for (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?
The canonical SMILES for (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1.
What is the InChIKey of (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?
The InChIKey is AIHYFZUBROBGAI-NWDDQNKLSA-N. The full InChI is InChI=1S/C41H39N5O14/c42-40-44-37-30(38(55)45-40)43-18-46(37)27-4-2-1-3-22(27)21-8-12-57-17-28-33(53)36(54)41(56,9-11-48)39(59-28)60-34-25(21)14-26-29(35(34)58-16-20(50)7-10-47)32(52)24-13-19(15-49)5-6-23(24)31(26)51/h1-6,8,10,12-14,20-21,28,33,36,39,48-50,53-54,56H,7,9,11,15-18H2,(H2,42,45,55)/b12-8-/t20-,21+,28+,33+,36-,39-,41+/m1/s1.
What are the key properties of (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal?
(3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal has a molecular weight of 825.78 g/mol, XLogP of -0.63, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(1R,17S,18E,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-25-(2-hydroxyethyl)-9-(hydroxymethyl)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal is sourced from PubChem (CID 163117503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).