methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate

C51H80N2O17S — CID 42616589

About methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate

methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate (PubChem CID 42616589) has the molecular formula C51H80N2O17S and a molecular weight of 1025.26 g/mol. Its IUPAC name is methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate
• PubChem CID: 42616589
• Molecular Formula: C51H80N2O17S
• Molecular Weight: 1025.26 g/mol
• Exact Mass: 1024.52
• IUPAC Name: methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCC(=O)Nc3ccc(C(=O)OC)c(OC)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C51H80N2O17S/c1-17-35-51(10)38(42(47(60)70-51)71-24-36(54)52-31-18-19-32(46(59)62-14)34(21-31)61-13)27(4)39(55)25(2)22-50(9,64-16)44(69-48-40(56)33(53(11)12)20-26(3)65-48)28(5)41(29(6)45(58)67-35)68-37-23-49(8,63-15)43(57)30(7)66-37/h18-19,21,25-30,33,35,37-38,40-44,48,56-57H,17,20,22-24H2,1-16H3,(H,52,54)/t25-,26-,27?,28+,29-,30-,33+,35-,37+,38?,40-,41+,42?,43+,44-,48+,49-,50-,51-/m1/s1
• InChIKey: YFIDUIKULKVQPK-JNADFZEOSA-N
• XLogP: 4.80
• TPSA: 233.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.26
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate?

The IUPAC name of methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate (CID 42616589) is methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate.

What is the SMILES notation for methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate?

The canonical SMILES for methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCC(=O)Nc3ccc(C(=O)OC)c(OC)c3)C(=O)O[C@@]21C.

What is the InChIKey of methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate?

The InChIKey is YFIDUIKULKVQPK-JNADFZEOSA-N. The full InChI is InChI=1S/C51H80N2O17S/c1-17-35-51(10)38(42(47(60)70-51)71-24-36(54)52-31-18-19-32(46(59)62-14)34(21-31)61-13)27(4)39(55)25(2)22-50(9,64-16)44(69-48-40(56)33(53(11)12)20-26(3)65-48)28(5)41(29(6)45(58)67-35)68-37-23-49(8,63-15)43(57)30(7)66-37/h18-19,21,25-30,33,35,37-38,40-44,48,56-57H,17,20,22-24H2,1-16H3,(H,52,54)/t25-,26-,27?,28+,29-,30-,33+,35-,37+,38?,40-,41+,42?,43+,44-,48+,49-,50-,51-/m1/s1.

What are the key properties of methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate?

methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate has a molecular weight of 1025.26 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]acetyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 42616589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).