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

C41H76N2O16 — CID 172920752

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

(3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one (PubChem CID 172920752) has the molecular formula C41H76N2O16 and a molecular weight of 853.06 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one
• PubChem CID: 172920752
• Molecular Formula: C41H76N2O16
• Molecular Weight: 853.06 g/mol
• Exact Mass: 852.52
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](CO)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C41H76N2O16/c1-14-29-41(9,50)35(47)27(20-44)31(42-54-21-53-16-15-51-12)22(2)18-39(7,49)36(59-38-32(45)28(43(10)11)17-23(3)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)34(46)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+/t22-,23-,24+,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36-,38+,39-,40-,41-/m1/s1
• InChIKey: VHBBHSQACISTHQ-OHPYZRJUSA-N
• XLogP: 1.18
• TPSA: 237.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.06
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one (CID 172920752) is (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one.

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

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

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

The InChIKey is VHBBHSQACISTHQ-OHPYZRJUSA-N. The full InChI is InChI=1S/C41H76N2O16/c1-14-29-41(9,50)35(47)27(20-44)31(42-54-21-53-16-15-51-12)22(2)18-39(7,49)36(59-38-32(45)28(43(10)11)17-23(3)55-38)24(4)33(25(5)37(48)57-29)58-30-19-40(8,52-13)34(46)26(6)56-30/h22-30,32-36,38,44-47,49-50H,14-21H2,1-13H3/b42-31+/t22-,23-,24+,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36-,38+,39-,40-,41-/m1/s1.

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

(3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one has a molecular weight of 853.06 g/mol, XLogP of 1.18, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 172920752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).