[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate

C34H57NO10 — CID 177425389

About [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate

[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate (PubChem CID 177425389) has the molecular formula C34H57NO10 and a molecular weight of 639.83 g/mol. Its IUPAC name is [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
• PubChem CID: 177425389
• Molecular Formula: C34H57NO10
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.40
• IUPAC Name: [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@H](CC)[C@@H](C)[C@@H]2O[C@@]2(C)/C=C/C(O)[C@H](C)C[C@H](CC=O)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C
• InChI: InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3/b14-12+/t19-,20-,21+,22-,23+,24+,25?,26-,27-,30-,31?,32+,33+,34+/m1/s1
• InChIKey: PATRMFJXIHXWJG-BVGYRUPWSA-N
• XLogP: 3.42
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate?

The IUPAC name of [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate (CID 177425389) is [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate.

What is the SMILES notation for [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate?

The canonical SMILES for [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate is CCC(=O)O[C@@H]1CC(=O)O[C@H](CC)[C@@H](C)[C@@H]2O[C@@]2(C)/C=C/C(O)[C@H](C)C[C@H](CC=O)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C.

What is the InChIKey of [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate?

The InChIKey is PATRMFJXIHXWJG-BVGYRUPWSA-N. The full InChI is InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3/b14-12+/t19-,20-,21+,22-,23+,24+,25?,26-,27-,30-,31?,32+,33+,34+/m1/s1.

What are the key properties of [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate?

[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate has a molecular weight of 639.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate is sourced from PubChem (CID 177425389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).