(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C42H64N2O12 — CID 23280771

About (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 23280771) has the molecular formula C42H64N2O12 and a molecular weight of 788.98 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-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,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 23280771
• Molecular Formula: C42H64N2O12
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.45
• IUPAC Name: (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCOCc3ccccc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H]2C
• InChI: InChI=1S/C42H64N2O12/c1-11-33-42(8)31(18-34(45)56-42)26(4)35(46)24(2)19-41(7)38(55-40-36(47)32(44(9)10)17-25(3)53-40)27(5)37(28(6)39(48)54-33)50-21-30(22-51-41)43-52-23-49-20-29-15-13-12-14-16-29/h12-16,24-28,31-33,36-38,40,47H,11,17-23H2,1-10H3/b43-30-/t24-,25-,26-,27-,28-,31+,32+,33-,36-,37+,38-,40+,41-,42+/m1/s1
• InChIKey: KJTKJZPZNXGEME-LJXLXZTLSA-N
• XLogP: 4.68
• TPSA: 160.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-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,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 23280771) is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-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,21R,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-(phenylmethoxymethoxyimino)-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,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCOCc3ccccc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[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,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is KJTKJZPZNXGEME-LJXLXZTLSA-N. The full InChI is InChI=1S/C42H64N2O12/c1-11-33-42(8)31(18-34(45)56-42)26(4)35(46)24(2)19-41(7)38(55-40-36(47)32(44(9)10)17-25(3)53-40)27(5)37(28(6)39(48)54-33)50-21-30(22-51-41)43-52-23-49-20-29-15-13-12-14-16-29/h12-16,24-28,31-33,36-38,40,47H,11,17-23H2,1-10H3/b43-30-/t24-,25-,26-,27-,28-,31+,32+,33-,36-,37+,38-,40+,41-,42+/m1/s1.

What are the key properties of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 788.98 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,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-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 23280771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).