(3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal

C44H49N5O13 — CID 163123574

About (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal

(3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal (PubChem CID 163123574) has the molecular formula C44H49N5O13 and a molecular weight of 855.90 g/mol. Its IUPAC name is (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal.

Molecular Properties

• Compound Name: (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal
• PubChem CID: 163123574
• Molecular Formula: C44H49N5O13
• Molecular Weight: 855.90 g/mol
• Exact Mass: 855.33
• IUPAC Name: (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal
• SMILES: N[C@@H]1NC(=O)[C@H]2NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2N1
• InChI: InChI=1S/C44H49N5O13/c45-43-47-40-31(41(58)48-43)46-20-49(40)29-7-3-2-6-24(29)23-11-15-60-44(12-4-1-5-13-44)39-35(56)34(55)36(57)42(62-39)61-37-27(23)17-28-30(38(37)59-19-22(52)10-14-50)33(54)26-16-21(18-51)8-9-25(26)32(28)53/h2-3,6-9,11,14-17,22-23,31,34-36,39-40,42-43,46-47,51-52,55-57H,1,4-5,10,12-13,18-20,45H2,(H,48,58)/b15-11+/t22-,23+,31+,34-,35-,36+,39-,40+,42+,43+/m1/s1
• InChIKey: CKGYVZBSQSQVLA-NGLVCLMESA-N
• XLogP: -0.13
• TPSA: 271.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.90
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal?

The IUPAC name of (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal (CID 163123574) is (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal.

What is the SMILES notation for (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal?

The canonical SMILES for (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal is N[C@@H]1NC(=O)[C@H]2NCN(c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2N1.

What is the InChIKey of (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal?

The InChIKey is CKGYVZBSQSQVLA-NGLVCLMESA-N. The full InChI is InChI=1S/C44H49N5O13/c45-43-47-40-31(41(58)48-43)46-20-49(40)29-7-3-2-6-24(29)23-11-15-60-44(12-4-1-5-13-44)39-35(56)34(55)36(57)42(62-39)61-37-27(23)17-28-30(38(37)59-19-22(52)10-14-50)33(54)26-16-21(18-51)8-9-25(26)32(28)53/h2-3,6-9,11,14-17,22-23,31,34-36,39-40,42-43,46-47,51-52,55-57H,1,4-5,10,12-13,18-20,45H2,(H,48,58)/b15-11+/t22-,23+,31+,34-,35-,36+,39-,40+,42+,43+/m1/s1.

What are the key properties of (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal?

(3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal has a molecular weight of 855.90 g/mol, XLogP of -0.13, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(1R,17S,18E,22R,23R,24R,25S)-17-[2-[(2S,4S,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15,18-heptaene-21,1'-cyclohexane]-4-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163123574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).