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

C41H64N4O13 — CID 10033382

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

4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide (PubChem CID 10033382) has the molecular formula C41H64N4O13 and a molecular weight of 820.98 g/mol. Its IUPAC name is 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide
• PubChem CID: 10033382
• Molecular Formula: C41H64N4O13
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.45
• IUPAC Name: 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide
• 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\OCCO)C[C@@H](OC/C(=N/OCc3ccc(C(N)=O)cc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C41H64N4O13/c1-10-32-41(7,51)33-18-30(44-54-16-15-46)23(2)19-40(6,53-22-29(21-52-33)43-55-20-27-11-13-28(14-12-27)37(42)49)36(25(4)34(47)26(5)38(50)57-32)58-39-35(48)31(45(8)9)17-24(3)56-39/h11-14,23-26,31-33,35-36,39,46,48,51H,10,15-22H2,1-9H3,(H2,42,49)/b43-29-,44-30-/t23-,24-,25+,26-,31+,32-,33-,35-,36-,39+,40-,41-/m1/s1
• InChIKey: PVXSPFOPWIMBCO-HHSNREFBSA-N
• XLogP: 2.35
• TPSA: 230.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide?

The IUPAC name of 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide (CID 10033382) is 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide.

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

The canonical SMILES for 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide 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\OCCO)C[C@@H](OC/C(=N/OCc3ccc(C(N)=O)cc3)CO2)[C@]1(C)O.

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

The InChIKey is PVXSPFOPWIMBCO-HHSNREFBSA-N. The full InChI is InChI=1S/C41H64N4O13/c1-10-32-41(7,51)33-18-30(44-54-16-15-46)23(2)19-40(6,53-22-29(21-52-33)43-55-20-27-11-13-28(14-12-27)37(42)49)36(25(4)34(47)26(5)38(50)57-32)58-39-35(48)31(45(8)9)17-24(3)56-39/h11-14,23-26,31-33,35-36,39,46,48,51H,10,15-22H2,1-9H3,(H2,42,49)/b43-29-,44-30-/t23-,24-,25+,26-,31+,32-,33-,35-,36-,39+,40-,41-/m1/s1.

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

4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide has a molecular weight of 820.98 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-[(1R,2S,3R,6R,8R,9R,10R,17Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-(2-hydroxyethoxyimino)-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide is sourced from PubChem (CID 10033382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).