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

C39H72N2O13 — CID 91325393

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

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one (PubChem CID 91325393) has the molecular formula C39H72N2O13 and a molecular weight of 777.01 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
• PubChem CID: 91325393
• Molecular Formula: C39H72N2O13
• Molecular Weight: 777.01 g/mol
• Exact Mass: 776.50
• IUPAC Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@H](C)[C@H](O)[C@](C)(OC)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@@](C)(OC)C[C@@H](C)C(N=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H72N2O13/c1-16-27-38(9,45)33(43)23(5)29(40-46)21(3)19-37(8,48-14)34(53-36-31(47-13)26(41(11)12)18-22(4)50-36)24(6)30(25(7)35(44)51-27)52-28-17-20(2)32(42)39(10,49-15)54-28/h20-34,36,42-43,45H,16-19H2,1-15H3/t20-,21-,22-,23+,24+,25-,26+,27-,28+,29?,30+,31-,32+,33-,34-,36+,37+,38-,39-/m1/s1
• InChIKey: YJUVLFXNBZQBTE-BBZYYVHLSA-N
• XLogP: 3.86
• TPSA: 184.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.01
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one (CID 91325393) is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@H](C)[C@H](O)[C@](C)(OC)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@@](C)(OC)C[C@@H](C)C(N=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is YJUVLFXNBZQBTE-BBZYYVHLSA-N. The full InChI is InChI=1S/C39H72N2O13/c1-16-27-38(9,45)33(43)23(5)29(40-46)21(3)19-37(8,48-14)34(53-36-31(47-13)26(41(11)12)18-22(4)50-36)24(6)30(25(7)35(44)51-27)52-28-17-20(2)32(42)39(10,49-15)54-28/h20-34,36,42-43,45H,16-19H2,1-15H3/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,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one has a molecular weight of 777.01 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-6-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-nitroso-oxacyclotetradecan-2-one is sourced from PubChem (CID 91325393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).