methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate

C43H65N3O14 — CID 20704412

About methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate

methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate (PubChem CID 20704412) has the molecular formula C43H65N3O14 and a molecular weight of 848.00 g/mol. Its IUPAC name is methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate
• PubChem CID: 20704412
• Molecular Formula: C43H65N3O14
• Molecular Weight: 848.00 g/mol
• Exact Mass: 847.45
• IUPAC Name: methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)C[C@H](OC/C(=N/OCc3ccc(C(=O)OC)cc3OC)CO2)[C@]1(C)O
• InChI: InChI=1S/C43H65N3O14/c1-13-34-43(8,52)35-18-31(44-27(6)47)23(2)19-42(7,56-22-30(21-55-35)45-57-20-29-15-14-28(40(51)54-12)17-33(29)53-11)38(25(4)36(48)26(5)39(50)59-34)60-41-37(49)32(46(9)10)16-24(3)58-41/h14-15,17,23-26,32,34-35,37-38,41,49,52H,13,16,18-22H2,1-12H3/b44-31-,45-30-/t23-,24-,25+,26-,32+,34+,35+,37-,38-,41+,42-,43-/m1/s1
• InChIKey: NVGDMKLMSBJWBA-SREAATITSA-N
• XLogP: 3.67
• TPSA: 210.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate (CID 20704412) is methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)C[C@H](OC/C(=N/OCc3ccc(C(=O)OC)cc3OC)CO2)[C@]1(C)O.

What is the InChIKey of methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate?

The InChIKey is NVGDMKLMSBJWBA-SREAATITSA-N. The full InChI is InChI=1S/C43H65N3O14/c1-13-34-43(8,52)35-18-31(44-27(6)47)23(2)19-42(7,56-22-30(21-55-35)45-57-20-29-15-14-28(40(51)54-12)17-33(29)53-11)38(25(4)36(48)26(5)39(50)59-34)60-41-37(49)32(46(9)10)16-24(3)58-41/h14-15,17,23-26,32,34-35,37-38,41,49,52H,13,16,18-22H2,1-12H3/b44-31-,45-30-/t23-,24-,25+,26-,32+,34+,35+,37-,38-,41+,42-,43-/m1/s1.

What are the key properties of methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate?

methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate has a molecular weight of 848.00 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate is sourced from PubChem (CID 20704412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).