O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate

C74H112N10O15S — CID 174012664

About O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate

O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate (PubChem CID 174012664) has the molecular formula C74H112N10O15S and a molecular weight of 1413.83 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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate
• PubChem CID: 174012664
• Molecular Formula: C74H112N10O15S
• Molecular Weight: 1413.83 g/mol
• Exact Mass: 1412.80
• IUPAC Name: O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=S)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C74H112N10O15S/c1-47-16-12-11-13-17-49(3)61(94-9)40-57-21-19-54(8)74(93,99-57)68(90)69(91)84-24-15-14-18-58(84)70(92)97-62(41-59(85)50(4)37-53(7)66(88)67(89)65(87)52(6)36-47)51(5)38-55-20-22-60(63(39-55)95-10)98-73(100)79-46-56-44-77-72(78-45-56)83-31-29-81(30-32-83)64(86)23-34-96-35-33-80-25-27-82(28-26-80)71-75-42-48(2)43-76-71/h11-13,16-17,37,42-45,47,50-52,54-55,57-63,66-67,85,88-89,93H,14-15,18-36,38-41,46H2,1-10H3,(H,79,100)/b13-11?,16-12+,49-17?,53-37-/t47-,50-,51-,52-,54-,55+,57+,58+,59-,60-,61+,62+,63-,66-,67+,74-/m1/s1
• InChIKey: QKCSIMGISMOEIZ-QUQDSHQESA-N
• XLogP: 6.18
• TPSA: 301.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.83
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate (CID 174012664) is O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=S)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C)cn6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate?

The InChIKey is QKCSIMGISMOEIZ-QUQDSHQESA-N. The full InChI is InChI=1S/C74H112N10O15S/c1-47-16-12-11-13-17-49(3)61(94-9)40-57-21-19-54(8)74(93,99-57)68(90)69(91)84-24-15-14-18-58(84)70(92)97-62(41-59(85)50(4)37-53(7)66(88)67(89)65(87)52(6)36-47)51(5)38-55-20-22-60(63(39-55)95-10)98-73(100)79-46-56-44-77-72(78-45-56)83-31-29-81(30-32-83)64(86)23-34-96-35-33-80-25-27-82(28-26-80)71-75-42-48(2)43-76-71/h11-13,16-17,37,42-45,47,50-52,54-55,57-63,66-67,85,88-89,93H,14-15,18-36,38-41,46H2,1-10H3,(H,79,100)/b13-11?,16-12+,49-17?,53-37-/t47-,50-,51-,52-,54-,55+,57+,58+,59-,60-,61+,62+,63-,66-,67+,74-/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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate?

O-[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate has a molecular weight of 1413.83 g/mol, XLogP of 6.18, 16 rotatable bonds, 5 hydrogen bond donors, and 23 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,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 174012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).