(3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione

C42H65N3O10 — CID 10175789

About (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione (PubChem CID 10175789) has the molecular formula C42H65N3O10 and a molecular weight of 771.99 g/mol. Its IUPAC name is (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione
• PubChem CID: 10175789
• Molecular Formula: C42H65N3O10
• Molecular Weight: 771.99 g/mol
• Exact Mass: 771.47
• IUPAC Name: (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione
• 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(=N\O)[C@H](C)C(OCCCc2cnc3ccccc3c2)[C@]1(C)O
• InChI: InChI=1S/C42H65N3O10/c1-12-33-42(8,49)38(52-19-15-16-29-21-30-17-13-14-18-31(30)43-23-29)26(4)34(44-50)24(2)22-41(7,51-11)37(27(5)35(46)28(6)39(48)54-33)55-40-36(47)32(45(9)10)20-25(3)53-40/h13-14,17-18,21,23-28,32-33,36-38,40,47,49-50H,12,15-16,19-20,22H2,1-11H3/b44-34+/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38?,40+,41+,42-/m1/s1
• InChIKey: QVCQGKHVQHWDHE-ZVTAKRLYSA-N
• XLogP: 5.19
• TPSA: 169.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione (CID 10175789) is (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione.

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

The canonical SMILES for (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione 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(=N\O)[C@H](C)C(OCCCc2cnc3ccccc3c2)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione?

The InChIKey is QVCQGKHVQHWDHE-ZVTAKRLYSA-N. The full InChI is InChI=1S/C42H65N3O10/c1-12-33-42(8,49)38(52-19-15-16-29-21-30-17-13-14-18-31(30)43-23-29)26(4)34(44-50)24(2)22-41(7,51-11)37(27(5)35(46)28(6)39(48)54-33)55-40-36(47)32(45(9)10)20-25(3)53-40/h13-14,17-18,21,23-28,32-33,36-38,40,47,49-50H,12,15-16,19-20,22H2,1-11H3/b44-34+/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38?,40+,41+,42-/m1/s1.

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

(3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione has a molecular weight of 771.99 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 10175789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).