(3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

C41H65N3O10 — CID 22770871

About (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 22770871) has the molecular formula C41H65N3O10 and a molecular weight of 759.98 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• PubChem CID: 22770871
• Molecular Formula: C41H65N3O10
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.47
• IUPAC Name: (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
• 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@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C(OCCCCn2cnc3ccccc32)[C@]1(C)O
• InChI: InChI=1S/C41H65N3O10/c1-12-32-41(8,49)37(51-20-16-15-19-44-23-42-29-17-13-14-18-30(29)44)26(4)33(45)24(2)22-40(7,50-11)36(27(5)34(46)28(6)38(48)53-32)54-39-35(47)31(43(9)10)21-25(3)52-39/h13-14,17-18,23-28,31-32,35-37,39,47,49H,12,15-16,19-22H2,1-11H3/t24-,25-,26-,27+,28-,31+,32+,35-,36-,37?,39+,40+,41-/m1/s1
• InChIKey: KFPLUMQNERHINZ-QVOFFDNCSA-N
• XLogP: 4.58
• TPSA: 158.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The IUPAC name of (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (CID 22770871) is (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

What is the SMILES notation for (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The canonical SMILES for (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione 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@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C(OCCCCn2cnc3ccccc32)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

The InChIKey is KFPLUMQNERHINZ-QVOFFDNCSA-N. The full InChI is InChI=1S/C41H65N3O10/c1-12-32-41(8,49)37(51-20-16-15-19-44-23-42-29-17-13-14-18-30(29)44)26(4)33(45)24(2)22-40(7,50-11)36(27(5)34(46)28(6)38(48)53-32)54-39-35(47)31(43(9)10)21-25(3)52-39/h13-14,17-18,23-28,31-32,35-37,39,47,49H,12,15-16,19-22H2,1-11H3/t24-,25-,26-,27+,28-,31+,32+,35-,36-,37?,39+,40+,41-/m1/s1.

What are the key properties of (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?

(3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 759.98 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,9R,11S,13R,14S)-12-[4-(benzimidazol-1-yl)butoxy]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 22770871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).