N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

C44H66N2O10 — CID 10395458

About N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (PubChem CID 10395458) has the molecular formula C44H66N2O10 and a molecular weight of 783.02 g/mol. Its IUPAC name is N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• PubChem CID: 10395458
• Molecular Formula: C44H66N2O10
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.47
• IUPAC Name: N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• SMILES: CCC(=O)/N=C1\C(C)C[C@@]2(C)OC/C(=C\C=C\c3ccccc3)COC(C1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C2O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O
• InChI: InChI=1S/C44H66N2O10/c1-12-34-44(9,51)40-28(5)36(45-35(47)13-2)26(3)23-43(8,53-25-32(24-52-40)21-17-20-31-18-15-14-16-19-31)39(29(6)37(48)30(7)41(50)55-34)56-42-38(49)33(46(10)11)22-27(4)54-42/h14-21,26-30,33-34,38-40,42,49,51H,12-13,22-25H2,1-11H3/b20-17+,32-21-,45-36+/t26?,27-,28?,29+,30-,33+,34-,38?,39?,40?,42+,43-,44-/m1/s1
• InChIKey: VNPUKLJJEMVVLQ-YMXSQITLSA-N
• XLogP: 5.58
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The IUPAC name of N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (CID 10395458) is N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

What is the SMILES notation for N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The canonical SMILES for N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is CCC(=O)/N=C1\C(C)C[C@@]2(C)OC/C(=C\C=C\c3ccccc3)COC(C1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C2O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O.

What is the InChIKey of N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The InChIKey is VNPUKLJJEMVVLQ-YMXSQITLSA-N. The full InChI is InChI=1S/C44H66N2O10/c1-12-34-44(9,51)40-28(5)36(45-35(47)13-2)26(3)23-43(8,53-25-32(24-52-40)21-17-20-31-18-15-14-16-19-31)39(29(6)37(48)30(7)41(50)55-34)56-42-38(49)33(46(10)11)22-27(4)54-42/h14-21,26-30,33-34,38-40,42,49,51H,12-13,22-25H2,1-11H3/b20-17+,32-21-,45-36+/t26?,27-,28?,29+,30-,33+,34-,38?,39?,40?,42+,43-,44-/m1/s1.

What are the key properties of N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide has a molecular weight of 783.02 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,6R,8R,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is sourced from PubChem (CID 10395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).