[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C41H59N3O12 — CID 71569890

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 71569890) has the molecular formula C41H59N3O12 and a molecular weight of 785.93 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 71569890
• Molecular Formula: C41H59N3O12
• Molecular Weight: 785.93 g/mol
• Exact Mass: 785.41
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccccn2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C41H59N3O12/c1-13-31-41(9)36(55-39(48)56-41)25(4)32(43-50-20-16-18-29-17-14-15-19-42-29)23(2)22-40(8,49-12)35(26(5)33(46)27(6)37(47)53-31)54-38-34(52-28(7)45)30(44(10)11)21-24(3)51-38/h14-15,17,19,23-27,30-31,34-36,38H,13,20-22H2,1-12H3/b43-32+/t23-,24-,25+,26+,27-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
• InChIKey: UMEFWVQMHLEPGJ-XVOCBEKESA-N
• XLogP: 4.73
• TPSA: 170.61 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.93
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 71569890) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccccn2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is UMEFWVQMHLEPGJ-XVOCBEKESA-N. The full InChI is InChI=1S/C41H59N3O12/c1-13-31-41(9)36(55-39(48)56-41)25(4)32(43-50-20-16-18-29-17-14-15-19-42-29)23(2)22-40(8,49-12)35(26(5)33(46)27(6)37(47)53-31)54-38-34(52-28(7)45)30(44(10)11)21-24(3)51-38/h14-15,17,19,23-27,30-31,34-36,38H,13,20-22H2,1-12H3/b43-32+/t23-,24-,25+,26+,27-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 785.93 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 71569890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).