(3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C36H66N2O13 — CID 162403679

About (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 162403679) has the molecular formula C36H66N2O13 and a molecular weight of 734.92 g/mol. Its IUPAC name is (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 162403679
• Molecular Formula: C36H66N2O13
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.46
• IUPAC Name: (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(OC2OCC[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)C(O)[C@]1(C)O
• InChI: InChI=1S/C36H66N2O13/c1-13-24-36(9,44)29(40)19(3)26(37-45)18(2)16-34(7,43)31(51-33-27(39)23(38(10)11)14-15-47-33)20(4)28(21(5)32(42)49-24)50-25-17-35(8,46-12)30(41)22(6)48-25/h18-25,27-31,33,39-41,43-45H,13-17H2,1-12H3/b37-26+/t18-,19+,20+,21-,22+,23+,24-,25?,27?,28+,29?,30+,31?,33?,34-,35-,36-/m1/s1
• InChIKey: AMHJBYHVSHPAAQ-IJLGSNPOSA-N
• XLogP: 1.66
• TPSA: 209.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 162403679) is (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(OC2OCC[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)C(O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is AMHJBYHVSHPAAQ-IJLGSNPOSA-N. The full InChI is InChI=1S/C36H66N2O13/c1-13-24-36(9,44)29(40)19(3)26(37-45)18(2)16-34(7,43)31(51-33-27(39)23(38(10)11)14-15-47-33)20(4)28(21(5)32(42)49-24)50-25-17-35(8,46-12)30(41)22(6)48-25/h18-25,27-31,33,39-41,43-45H,13-17H2,1-12H3/b37-26+/t18-,19+,20+,21-,22+,23+,24-,25?,27?,28+,29?,30+,31?,33?,34-,35-,36-/m1/s1.

What are the key properties of (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

(3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 734.92 g/mol, XLogP of 1.66, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 162403679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).