(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C37H58N2O11 — CID 11549370

About (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 11549370) has the molecular formula C37H58N2O11 and a molecular weight of 706.87 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 11549370
• Molecular Formula: C37H58N2O11
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.40
• IUPAC Name: (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: C#CCO/N=C1/CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1
• InChI: InChI=1S/C37H58N2O11/c1-12-14-46-38-25-18-44-32-23(6)33(49-35-31(42)27(39(10)11)15-21(4)47-35)36(8,45-19-25)17-20(3)30(41)22(5)26-16-29(40)50-37(26,9)28(13-2)48-34(43)24(32)7/h1,20-24,26-28,31-33,35,42H,13-19H2,2-11H3/b38-25-/t20-,21-,22-,23+,24-,26+,27+,28-,31-,32+,33-,35+,36-,37+/m1/s1
• InChIKey: XJYQAGKVZKQEHN-ZRUWJEHJSA-N
• XLogP: 3.14
• TPSA: 151.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 11549370) is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is C#CCO/N=C1/CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1.

What is the InChIKey of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is XJYQAGKVZKQEHN-ZRUWJEHJSA-N. The full InChI is InChI=1S/C37H58N2O11/c1-12-14-46-38-25-18-44-32-23(6)33(49-35-31(42)27(39(10)11)15-21(4)47-35)36(8,45-19-25)17-20(3)30(41)22(5)26-16-29(40)50-37(26,9)28(13-2)48-34(43)24(32)7/h1,20-24,26-28,31-33,35,42H,13-19H2,2-11H3/b38-25-/t20-,21-,22-,23+,24-,26+,27+,28-,31-,32+,33-,35+,36-,37+/m1/s1.

What are the key properties of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 706.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 11549370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).