(3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

C36H65NO13 — CID 23658053

About (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 23658053) has the molecular formula C36H65NO13 and a molecular weight of 719.91 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 23658053
• Molecular Formula: C36H65NO13
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.45
• IUPAC Name: (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
• 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[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(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C36H65NO13/c1-13-25-36(9,44)30(40)21(5)28(38)18(2)16-34(7,43)26(50-33-29(39)23(37(10)11)14-19(3)46-33)15-24(20(4)32(42)49-25)48-27-17-35(8,45-12)31(41)22(6)47-27/h18-27,29-31,33,39-41,43-44H,13-17H2,1-12H3/t18-,19-,20-,21+,22+,23+,24+,25-,26-,27+,29-,30-,31+,33+,34-,35-,36-/m1/s1
• InChIKey: UKGTWETYRSOUIL-LJLFTVRWSA-N
• XLogP: 1.54
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 23658053) is (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione 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[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(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is UKGTWETYRSOUIL-LJLFTVRWSA-N. The full InChI is InChI=1S/C36H65NO13/c1-13-25-36(9,44)30(40)21(5)28(38)18(2)16-34(7,43)26(50-33-29(39)23(37(10)11)14-19(3)46-33)15-24(20(4)32(42)49-25)48-27-17-35(8,45-12)31(41)22(6)47-27/h18-27,29-31,33,39-41,43-44H,13-17H2,1-12H3/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 (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 719.91 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,9R,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-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 23658053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).