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

C35H57NO10 — CID 134156278

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate (PubChem CID 134156278) has the molecular formula C35H57NO10 and a molecular weight of 651.84 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate
• PubChem CID: 134156278
• Molecular Formula: C35H57NO10
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.40
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]3(C)O[C@H]3[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)C[C@@H]1N(C)C
• InChI: InChI=1S/C35H57NO10/c1-10-12-29(40)44-32-25(36(8)9)18-21(4)42-34(32)45-31-22(5)27(39)19-30(41)43-28(11-2)23(6)33-35(7,46-33)15-13-26(38)20(3)17-24(31)14-16-37/h13,15-16,20-25,27-28,31-34,39H,10-12,14,17-19H2,1-9H3/b15-13+/t20-,21-,22+,23-,24+,25+,27-,28-,31+,32-,33+,34+,35+/m1/s1
• InChIKey: BXRFQJOFRKZZPI-RBGALTJNSA-N
• XLogP: 4.02
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate (CID 134156278) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate.

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

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

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

The InChIKey is BXRFQJOFRKZZPI-RBGALTJNSA-N. The full InChI is InChI=1S/C35H57NO10/c1-10-12-29(40)44-32-25(36(8)9)18-21(4)42-34(32)45-31-22(5)27(39)19-30(41)43-28(11-2)23(6)33-35(7,46-33)15-13-26(38)20(3)17-24(31)14-16-37/h13,15-16,20-25,27-28,31-34,39H,10-12,14,17-19H2,1-9H3/b15-13+/t20-,21-,22+,23-,24+,25+,27-,28-,31+,32-,33+,34+,35+/m1/s1.

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

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate has a molecular weight of 651.84 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9R,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate is sourced from PubChem (CID 134156278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).