[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate

C35H66N2O11S2 — CID 155064482

About [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate

[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate (PubChem CID 155064482) has the molecular formula C35H66N2O11S2 and a molecular weight of 755.05 g/mol. Its IUPAC name is [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate
• PubChem CID: 155064482
• Molecular Formula: C35H66N2O11S2
• Molecular Weight: 755.05 g/mol
• Exact Mass: 754.41
• IUPAC Name: [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate
• SMILES: CCSSCCOC(=O)O[C@@H]1C(N(C)C)C[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]1(C)O
• InChI: InChI=1S/C35H66N2O11S2/c1-13-26-35(9,43)29(39)24(7)37(12)19-20(3)18-34(8,42)30(22(5)27(38)23(6)31(40)46-26)48-32-28(25(36(10)11)17-21(4)45-32)47-33(41)44-15-16-50-49-14-2/h20-30,32,38-39,42-43H,13-19H2,1-12H3/t20-,21-,22+,23-,24-,25?,26-,27+,28-,29-,30-,32+,34-,35-/m1/s1
• InChIKey: FJGPHQGVIBWFGR-SVWZIFRPSA-N
• XLogP: 3.54
• TPSA: 167.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.05
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate?

The IUPAC name of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate (CID 155064482) is [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate.

What is the SMILES notation for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate?

The canonical SMILES for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate is CCSSCCOC(=O)O[C@@H]1C(N(C)C)C[C@@H](C)O[C@H]1O[C@@H]1[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]1(C)O.

What is the InChIKey of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate?

The InChIKey is FJGPHQGVIBWFGR-SVWZIFRPSA-N. The full InChI is InChI=1S/C35H66N2O11S2/c1-13-26-35(9,43)29(39)24(7)37(12)19-20(3)18-34(8,42)30(22(5)27(38)23(6)31(40)46-26)48-32-28(25(36(10)11)17-21(4)45-32)47-33(41)44-15-16-50-49-14-2/h20-30,32,38-39,42-43H,13-19H2,1-12H3/t20-,21-,22+,23-,24-,25?,26-,27+,28-,29-,30-,32+,34-,35-/m1/s1.

What are the key properties of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate?

[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate has a molecular weight of 755.05 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(ethyldisulfanyl)ethyl carbonate is sourced from PubChem (CID 155064482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).