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

C39H72N2O14 — CID 89372169

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

(4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one (PubChem CID 89372169) has the molecular formula C39H72N2O14 and a molecular weight of 793.00 g/mol. Its IUPAC name is (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one
• PubChem CID: 89372169
• Molecular Formula: C39H72N2O14
• Molecular Weight: 793.00 g/mol
• Exact Mass: 792.50
• IUPAC Name: (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)C(C)O2)C[C@@H](OC2CC(N(C)C)CC(C)O2)C(O)C[C@@H](C)/C(=N\OCOCCOC)C(C)C(O)[C@]1(C)O
• InChI: InChI=1S/C39H72N2O14/c1-13-31-39(8,46)35(43)25(5)34(40-50-21-49-15-14-47-11)22(2)16-28(42)30(54-32-18-27(41(9)10)17-23(3)51-32)19-29(24(4)37(45)55-31)53-33-20-38(7,48-12)36(44)26(6)52-33/h22-33,35-36,42-44,46H,13-21H2,1-12H3/b40-34+/t22-,23?,24?,25?,26?,27?,28?,29+,30-,31-,32?,33?,35?,36+,38-,39-/m1/s1
• InChIKey: OONBKBFIKLQUMI-QWEVITHMSA-N
• XLogP: 2.60
• TPSA: 196.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.00
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one (CID 89372169) is (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)C(C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)C(C)O2)C[C@@H](OC2CC(N(C)C)CC(C)O2)C(O)C[C@@H](C)/C(=N\OCOCCOC)C(C)C(O)[C@]1(C)O.

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

The InChIKey is OONBKBFIKLQUMI-QWEVITHMSA-N. The full InChI is InChI=1S/C39H72N2O14/c1-13-31-39(8,46)35(43)25(5)34(40-50-21-49-15-14-47-11)22(2)16-28(42)30(54-32-18-27(41(9)10)17-23(3)51-32)19-29(24(4)37(45)55-31)53-33-20-38(7,48-12)36(44)26(6)52-33/h22-33,35-36,42-44,46H,13-21H2,1-12H3/b40-34+/t22-,23?,24?,25?,26?,27?,28?,29+,30-,31-,32?,33?,35?,36+,38-,39-/m1/s1.

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

(4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one has a molecular weight of 793.00 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,10E,13S,14R)-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,9,11,13-tetramethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 89372169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).