(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione

C44H63N3O11 — CID 44580404

About (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione

(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione (PubChem CID 44580404) has the molecular formula C44H63N3O11 and a molecular weight of 810.00 g/mol. Its IUPAC name is (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione
• PubChem CID: 44580404
• Molecular Formula: C44H63N3O11
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.45
• IUPAC Name: (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc4ccccc4c3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C44H63N3O11/c1-11-34-44(8)38(45-42(51)57-44)26(4)35(48)24(2)22-43(7)39(56-41-36(49)33(47(9)10)20-25(3)54-41)27(5)37(28(6)40(50)55-34)52-23-31(18-19-53-43)46-58-32-17-16-29-14-12-13-15-30(29)21-32/h12-17,21,24-28,33-34,36-39,41,49H,11,18-20,22-23H2,1-10H3,(H,45,51)/b46-31-/t24-,25-,26+,27+,28-,33+,34-,36-,37+,38-,39-,41+,43-,44-/m1/s1
• InChIKey: BXGWPDJDTRXPSO-TYWPKFPYSA-N
• XLogP: 5.66
• TPSA: 163.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione (CID 44580404) is (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc4ccccc4c3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The InChIKey is BXGWPDJDTRXPSO-TYWPKFPYSA-N. The full InChI is InChI=1S/C44H63N3O11/c1-11-34-44(8)38(45-42(51)57-44)26(4)35(48)24(2)22-43(7)39(56-41-36(49)33(47(9)10)20-25(3)54-41)27(5)37(28(6)40(50)55-34)52-23-31(18-19-53-43)46-58-32-17-16-29-14-12-13-15-30(29)21-32/h12-17,21,24-28,33-34,36-39,41,49H,11,18-20,22-23H2,1-10H3,(H,45,51)/b46-31-/t24-,25-,26+,27+,28-,33+,34-,36-,37+,38-,39-,41+,43-,44-/m1/s1.

What are the key properties of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione has a molecular weight of 810.00 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-naphthalen-2-yloxyimino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione is sourced from PubChem (CID 44580404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).