N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C42H62N2O10 — CID 10350145

About N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 10350145) has the molecular formula C42H62N2O10 and a molecular weight of 754.96 g/mol. Its IUPAC name is N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 10350145
• Molecular Formula: C42H62N2O10
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.44
• IUPAC Name: N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: C=C(/C=C1/CO[C@@H]2C/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O)c1ccccc1
• InChI: InChI=1S/C42H62N2O10/c1-12-34-42(9,49)35-20-32(43-29(7)45)25(3)21-41(8,51-23-30(22-50-35)18-24(2)31-16-14-13-15-17-31)38(27(5)36(46)28(6)39(48)53-34)54-40-37(47)33(44(10)11)19-26(4)52-40/h13-18,25-28,33-35,37-38,40,47,49H,2,12,19-23H2,1,3-11H3/b30-18-,43-32-/t25-,26-,27+,28-,33+,34-,35-,37-,38-,40+,41-,42-/m1/s1
• InChIKey: KJIVTYIPJMPNAX-UXQIGCJOSA-N
• XLogP: 4.94
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	4.94
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-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 10350145) is N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is C=C(/C=C1/CO[C@@H]2C/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O)c1ccccc1.

What is the InChIKey of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is KJIVTYIPJMPNAX-UXQIGCJOSA-N. The full InChI is InChI=1S/C42H62N2O10/c1-12-34-42(9,49)35-20-32(43-29(7)45)25(3)21-41(8,51-23-30(22-50-35)18-24(2)31-16-14-13-15-17-31)38(27(5)36(46)28(6)39(48)53-34)54-40-37(47)33(44(10)11)19-26(4)52-40/h13-18,25-28,33-35,37-38,40,47,49H,2,12,19-23H2,1,3-11H3/b30-18-,43-32-/t25-,26-,27+,28-,33+,34-,35-,37-,38-,40+,41-,42-/m1/s1.

What are the key properties of N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 754.96 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(2-phenylprop-2-enylidene)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 10350145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).