O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate

C68H116N2O20S — CID 167112313

About O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate

O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate (PubChem CID 167112313) has the molecular formula C68H116N2O20S and a molecular weight of 1313.74 g/mol. Its IUPAC name is O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate.

Molecular Properties

• Compound Name: O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate
• PubChem CID: 167112313
• Molecular Formula: C68H116N2O20S
• Molecular Weight: 1313.74 g/mol
• Exact Mass: 1312.78
• IUPAC Name: O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCNC(=S)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(O)O2)C[C@H]1OC
• InChI: InChI=1S/C68H116N2O20S/c1-12-81-28-29-83-32-33-85-36-37-87-39-38-86-35-34-84-31-30-82-27-25-69-67(91)89-56-24-22-53(43-60(56)80-11)42-49(5)59-45-58(79-10)48(4)41-51(7)62(72)63(73)61(71)50(6)40-46(2)18-14-13-15-19-47(3)57(78-9)44-54-23-21-52(8)68(77,90-54)64(74)65(75)70-26-17-16-20-55(70)66(76)88-59/h13-15,18-19,41,46,48-50,52-60,62-63,66,72-73,76-77H,12,16-17,20-40,42-45H2,1-11H3,(H,69,91)/b15-13-,18-14-,47-19-,51-41-/t46-,48-,49-,50-,52-,53+,54+,55+,56-,57+,58-,59+,60-,62-,63+,66?,68-/m1/s1
• InChIKey: XWBJOURIPDZUSY-YCIYFKRTSA-N
• XLogP: 6.80
• TPSA: 267.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate?

The IUPAC name of O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate (CID 167112313) is O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate.

What is the SMILES notation for O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate?

The canonical SMILES for O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate is CCOCCOCCOCCOCCOCCOCCOCCNC(=S)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(O)O2)C[C@H]1OC.

What is the InChIKey of O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate?

The InChIKey is XWBJOURIPDZUSY-YCIYFKRTSA-N. The full InChI is InChI=1S/C68H116N2O20S/c1-12-81-28-29-83-32-33-85-36-37-87-39-38-86-35-34-84-31-30-82-27-25-69-67(91)89-56-24-22-53(43-60(56)80-11)42-49(5)59-45-58(79-10)48(4)41-51(7)62(72)63(73)61(71)50(6)40-46(2)18-14-13-15-19-47(3)57(78-9)44-54-23-21-52(8)68(77,90-54)64(74)65(75)70-26-17-16-20-55(70)66(76)88-59/h13-15,18-19,41,46,48-50,52-60,62-63,66,72-73,76-77H,12,16-17,20-40,42-45H2,1-11H3,(H,69,91)/b15-13-,18-14-,47-19-,51-41-/t46-,48-,49-,50-,52-,53+,54+,55+,56-,57+,58-,59+,60-,62-,63+,66?,68-/m1/s1.

What are the key properties of O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate?

O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate has a molecular weight of 1313.74 g/mol, XLogP of 6.80, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,10,18,19-tetrahydroxy-14,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamothioate is sourced from PubChem (CID 167112313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).