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

C39H75N3O12 — CID 58803918

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 58803918) has the molecular formula C39H75N3O12 and a molecular weight of 778.04 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 58803918
• Molecular Formula: C39H75N3O12
• Molecular Weight: 778.04 g/mol
• Exact Mass: 777.54
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCN)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H75N3O12/c1-14-27-39(10,48)32(44)22(4)29(41-16-15-40)20(2)18-37(8,47)34(54-36-30(43)26(42(11)12)17-21(3)50-36)23(5)31(24(6)35(46)52-27)53-28-19-38(9,49-13)33(45)25(7)51-28/h20-34,36,41,43-45,47-48H,14-19,40H2,1-13H3/t20-,21?,22+,23+,24-,25?,26?,27-,28?,29+,30?,31+,32-,33?,34-,36?,37-,38?,39-/m1/s1
• InChIKey: POJZIRUDHDTXQZ-KWTCMNGYSA-N
• XLogP: 1.13
• TPSA: 214.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.04
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 58803918) is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCN)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is POJZIRUDHDTXQZ-KWTCMNGYSA-N. The full InChI is InChI=1S/C39H75N3O12/c1-14-27-39(10,48)32(44)22(4)29(41-16-15-40)20(2)18-37(8,47)34(54-36-30(43)26(42(11)12)17-21(3)50-36)23(5)31(24(6)35(46)52-27)53-28-19-38(9,49-13)33(45)25(7)51-28/h20-34,36,41,43-45,47-48H,14-19,40H2,1-13H3/t20-,21?,22+,23+,24-,25?,26?,27-,28?,29+,30?,31+,32-,33?,34-,36?,37-,38?,39-/m1/s1.

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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 778.04 g/mol, XLogP of 1.13, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(2-aminoethylamino)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(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 58803918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).