(2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one

C39H65N3O9 — CID 23327622

About (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one

(2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one (PubChem CID 23327622) has the molecular formula C39H65N3O9 and a molecular weight of 719.96 g/mol. Its IUPAC name is (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one.

Molecular Properties

• Compound Name: (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
• PubChem CID: 23327622
• Molecular Formula: C39H65N3O9
• Molecular Weight: 719.96 g/mol
• Exact Mass: 719.47
• IUPAC Name: (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](OCC2CC(c3ccccc3)NO2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2OC1(C)[C@@H](N)[C@@H]2C
• InChI: InChI=1S/C39H65N3O9/c1-11-30-39(8)34(40)23(4)32(50-39)21(2)19-38(7,45)35(49-37-31(43)29(42(9)10)17-22(3)47-37)24(5)33(25(6)36(44)48-30)46-20-27-18-28(41-51-27)26-15-13-12-14-16-26/h12-16,21-25,27-35,37,41,43,45H,11,17-20,40H2,1-10H3/t21-,22-,23-,24+,25-,27?,28?,29+,30+,31-,32-,33+,34+,35-,37?,38-,39?/m1/s1
• InChIKey: MWTOBBPQJWUKEC-QNDJMEELSA-N
• XLogP: 3.72
• TPSA: 154.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The IUPAC name of (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one (CID 23327622) is (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one.

What is the SMILES notation for (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The canonical SMILES for (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one is CC[C@@H]1OC(=O)[C@H](C)[C@@H](OCC2CC(c3ccccc3)NO2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]2OC1(C)[C@@H](N)[C@@H]2C.

What is the InChIKey of (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

The InChIKey is MWTOBBPQJWUKEC-QNDJMEELSA-N. The full InChI is InChI=1S/C39H65N3O9/c1-11-30-39(8)34(40)23(4)32(50-39)21(2)19-38(7,45)35(49-37-31(43)29(42(9)10)17-22(3)47-37)24(5)33(25(6)36(44)48-30)46-20-27-18-28(41-51-27)26-15-13-12-14-16-26/h12-16,21-25,27-35,37,41,43,45H,11,17-20,40H2,1-10H3/t21-,22-,23-,24+,25-,27?,28?,29+,30+,31-,32-,33+,34+,35-,37?,38-,39?/m1/s1.

What are the key properties of (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one?

(2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one has a molecular weight of 719.96 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one is sourced from PubChem (CID 23327622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).