[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate

C41H59NO13 — CID 71530416

About [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 71530416) has the molecular formula C41H59NO13 and a molecular weight of 773.92 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate
• PubChem CID: 71530416
• Molecular Formula: C41H59NO13
• Molecular Weight: 773.92 g/mol
• Exact Mass: 773.40
• IUPAC Name: [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate
• SMILES: C=CCO[C@H]1[C@H](N(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)O[C@@H]1C
• InChI: InChI=1S/C41H59NO13/c1-13-20-49-32-26(7)50-38(33(29(32)42(10)11)52-37(46)27-18-16-15-17-19-27)53-34-24(5)31(44)25(6)36(45)51-28(14-2)41(9)35(54-39(47)55-41)23(4)30(43)22(3)21-40(34,8)48-12/h13,15-19,22-26,28-29,32-35,38H,1,14,20-21H2,2-12H3/t22-,23+,24+,25-,26-,28-,29+,32-,33-,34-,35-,38+,40+,41-/m1/s1
• InChIKey: GYCLZAKRCCTMBU-ABPKCUSOSA-N
• XLogP: 4.95
• TPSA: 162.43 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.92
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate (CID 71530416) is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1[C@H](N(C)C)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@]2(C)OC)O[C@@H]1C.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate?

The InChIKey is GYCLZAKRCCTMBU-ABPKCUSOSA-N. The full InChI is InChI=1S/C41H59NO13/c1-13-20-49-32-26(7)50-38(33(29(32)42(10)11)52-37(46)27-18-16-15-17-19-27)53-34-24(5)31(44)25(6)36(45)51-28(14-2)41(9)35(54-39(47)55-41)23(4)30(43)22(3)21-40(34,8)48-12/h13,15-19,22-26,28-29,32-35,38H,1,14,20-21H2,2-12H3/t22-,23+,24+,25-,26-,28-,29+,32-,33-,34-,35-,38+,40+,41-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate?

[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 773.92 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 71530416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).