[(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol

C60H109N3O14S — CID 143226777

About [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol

[(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol (PubChem CID 143226777) has the molecular formula C60H109N3O14S and a molecular weight of 1128.61 g/mol. Its IUPAC name is [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol.

Molecular Properties

• Compound Name: [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol
• PubChem CID: 143226777
• Molecular Formula: C60H109N3O14S
• Molecular Weight: 1128.61 g/mol
• Exact Mass: 1127.76
• IUPAC Name: [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol
• SMILES: CC.CC.CC1CCO[C@@H](C)[C@@H]1OCCN(C)CCSc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CC2.CC[C@H]1CC(C)OC(O[C@H](C(C)[C@H](O)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)CC)[C@](C)(O)CCCNC)C1.CO
• InChI: InChI=1S/C29H57NO8.C26H36N2O5S.2C2H6.CH4O/c1-10-21-16-18(4)36-24(17-21)38-26(28(7,34)14-13-15-30-9)19(5)25(32)20(6)27(33)37-23(12-3)29(8,35)22(31)11-2;1-16-7-10-32-18(3)25(16)33-11-8-27(4)9-12-34-20-13-19-6-5-17(2)28-15-22(26(30)31)24(29)21(14-20)23(19)28;3*1-2/h18-26,30-32,34-35H,10-17H2,1-9H3;13-18,25H,5-12H2,1-4H3,(H,30,31);2*1-2H3;2H,1H3/t18?,19?,20?,21-,22-,23+,24?,25-,26+,28+,29-;16?,17?,18-,25+;;;/m00.../s1
• InChIKey: PVAWCMRBGQMGRX-HFRMVDSSSA-N
• XLogP: 8.87
• TPSA: 238.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.61
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol?

The IUPAC name of [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol (CID 143226777) is [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol.

What is the SMILES notation for [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol?

The canonical SMILES for [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol is CC.CC.CC1CCO[C@@H](C)[C@@H]1OCCN(C)CCSc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CC2.CC[C@H]1CC(C)OC(O[C@H](C(C)[C@H](O)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)CC)[C@](C)(O)CCCNC)C1.CO.

What is the InChIKey of [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol?

The InChIKey is PVAWCMRBGQMGRX-HFRMVDSSSA-N. The full InChI is InChI=1S/C29H57NO8.C26H36N2O5S.2C2H6.CH4O/c1-10-21-16-18(4)36-24(17-21)38-26(28(7,34)14-13-15-30-9)19(5)25(32)20(6)27(33)37-23(12-3)29(8,35)22(31)11-2;1-16-7-10-32-18(3)25(16)33-11-8-27(4)9-12-34-20-13-19-6-5-17(2)28-15-22(26(30)31)24(29)21(14-20)23(19)28;3*1-2/h18-26,30-32,34-35H,10-17H2,1-9H3;13-18,25H,5-12H2,1-4H3,(H,30,31);2*1-2H3;2H,1H3/t18?,19?,20?,21-,22-,23+,24?,25-,26+,28+,29-;16?,17?,18-,25+;;;/m00.../s1.

What are the key properties of [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol?

[(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol has a molecular weight of 1128.61 g/mol, XLogP of 8.87, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S)-4,5-dihydroxy-4-methylheptan-3-yl] (3S,4S,5R,6R)-5-[(4S)-4-ethyl-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6-trimethyl-9-(methylamino)nonanoate;7-[2-[2-[(2S,3R)-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;ethane;methanol is sourced from PubChem (CID 143226777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).