(E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

C37H50N6O14 — CID 6441582

About (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

(E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide (PubChem CID 6441582) has the molecular formula C37H50N6O14 and a molecular weight of 802.83 g/mol. Its IUPAC name is (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide
• PubChem CID: 6441582
• Molecular Formula: C37H50N6O14
• Molecular Weight: 802.83 g/mol
• Exact Mass: 802.34
• IUPAC Name: (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide
• SMILES: CO/C(COC1OC(C)C(OC)C(OC)C1O)=C1\OC(Oc2ccc(/C=C(\C)C(=O)NC3C(CO)OC(n4cnc5c(N(C)C)ncnc54)C3O)cc2)C(O)C1O
• InChI: InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-
• InChIKey: HELPZWNRUYNCJQ-QWJSOBSRSA-N
• XLogP: -0.80
• TPSA: 250.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.83
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide?

The IUPAC name of (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide (CID 6441582) is (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide?

The canonical SMILES for (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide is CO/C(COC1OC(C)C(OC)C(OC)C1O)=C1\OC(Oc2ccc(/C=C(\C)C(=O)NC3C(CO)OC(n4cnc5c(N(C)C)ncnc54)C3O)cc2)C(O)C1O.

What is the InChIKey of (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide?

The InChIKey is HELPZWNRUYNCJQ-QWJSOBSRSA-N. The full InChI is InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-.

What are the key properties of (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide?

(E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide has a molecular weight of 802.83 g/mol, XLogP of -0.80, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 6441582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).