N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C40H62N4O11 — CID 11411703

About N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 11411703) has the molecular formula C40H62N4O11 and a molecular weight of 774.95 g/mol. Its IUPAC name is N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 11411703
• Molecular Formula: C40H62N4O11
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.44
• IUPAC Name: N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccccn3)CO2)[C@]1(C)O
• InChI: InChI=1S/C40H62N4O11/c1-12-31-40(9,49)36-24(4)32(42-27(7)45)22(2)18-39(8,51-20-29(19-50-36)43-52-21-28-15-13-14-16-41-28)35(25(5)33(46)26(6)37(48)54-31)55-38-34(47)30(44(10)11)17-23(3)53-38/h13-16,22-26,30-31,34-36,38,47,49H,12,17-21H2,1-11H3/b42-32+,43-29-/t22-,23-,24+,25+,26?,30+,31-,34-,35-,36-,38+,39?,40-/m1/s1
• InChIKey: IAJBONBFVFOLNS-BTMYWDTGSA-N
• XLogP: 3.52
• TPSA: 187.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 11411703) is N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N/OCc3ccccn3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is IAJBONBFVFOLNS-BTMYWDTGSA-N. The full InChI is InChI=1S/C40H62N4O11/c1-12-31-40(9,49)36-24(4)32(42-27(7)45)22(2)18-39(8,51-20-29(19-50-36)43-52-21-28-15-13-14-16-41-28)35(25(5)33(46)26(6)37(48)54-31)55-38-34(47)30(44(10)11)17-23(3)53-38/h13-16,22-26,30-31,34-36,38,47,49H,12,17-21H2,1-11H3/b42-32+,43-29-/t22-,23-,24+,25+,26?,30+,31-,34-,35-,36-,38+,39?,40-/m1/s1.

What are the key properties of N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 774.95 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,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-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 11411703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).