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

C36H66N2O13 — CID 143135155

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

(4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one (PubChem CID 143135155) has the molecular formula C36H66N2O13 and a molecular weight of 734.92 g/mol. Its IUPAC name is (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one
• PubChem CID: 143135155
• Molecular Formula: C36H66N2O13
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.46
• IUPAC Name: (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H66N2O13/c1-13-25-36(9,44)30(40)21(5)28(37-45)18(2)16-34(7,43)26(51-33-29(39)23(38(10)11)14-19(3)47-33)15-24(20(4)32(42)50-25)49-27-17-35(8,46-12)31(41)22(6)48-27/h18-27,29-31,33,39-41,43-45H,13-17H2,1-12H3/b37-28+/t18-,19?,20?,21+,22?,23?,24+,25-,26-,27?,29?,30-,31?,33?,34-,35?,36-/m1/s1
• InChIKey: MVSUHTWBIMVAFJ-BLBZCEPRSA-N
• XLogP: 1.80
• 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	1.80
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 (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one (CID 143135155) is (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

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

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

(4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one has a molecular weight of 734.92 g/mol, XLogP of 1.80, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,7,9,11,13-pentamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 143135155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).