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

C73H109N11O15S — CID 174012654

About O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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 174012654) has the molecular formula C73H109N11O15S and a molecular weight of 1412.80 g/mol. Its IUPAC name is O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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: 174012654
• Molecular Formula: C73H109N11O15S
• Molecular Weight: 1412.80 g/mol
• Exact Mass: 1411.78
• IUPAC Name: O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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](N)C[C@@H]2CC[C@@H](OC(=S)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=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/C73H109N11O15S/c1-46-15-11-10-12-16-48(3)60(94-8)39-55-20-18-52(7)73(93,99-55)67(90)68(91)84-23-14-13-17-57(84)69(92)97-61(40-58(85)49(4)36-51(6)65(88)66(89)64(87)50(5)35-46)56(74)37-53-19-21-59(62(38-53)95-9)98-72(100)79-45-54-43-77-71(78-44-54)83-30-28-81(29-31-83)63(86)22-33-96-34-32-80-24-26-82(27-25-80)70-75-41-47(2)42-76-70/h10-12,15-16,36,41-44,46,49-50,52-53,55-57,59-62,65-66,88-89,93H,13-14,17-35,37-40,45,74H2,1-9H3,(H,79,100)/b12-10?,15-11+,48-16?,51-36-/t46-,49-,50-,52-,53+,55+,56-,57+,59-,60+,61+,62-,65-,66+,73-/m1/s1
• InChIKey: GUEIHOIUKMDVNB-YQQFVYBRSA-N
• XLogP: 5.08
• TPSA: 324.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.80
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-[[2-[4-[3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamothioate (CID 174012654) is O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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](N)C[C@@H]2CC[C@@H](OC(=S)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C)cn6)CC5)CC4)nc3)[C@H](OC)C2)CC(=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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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 GUEIHOIUKMDVNB-YQQFVYBRSA-N. The full InChI is InChI=1S/C73H109N11O15S/c1-46-15-11-10-12-16-48(3)60(94-8)39-55-20-18-52(7)73(93,99-55)67(90)68(91)84-23-14-13-17-57(84)69(92)97-61(40-58(85)49(4)36-51(6)65(88)66(89)64(87)50(5)35-46)56(74)37-53-19-21-59(62(38-53)95-9)98-72(100)79-45-54-43-77-71(78-44-54)83-30-28-81(29-31-83)63(86)22-33-96-34-32-80-24-26-82(27-25-80)70-75-41-47(2)42-76-70/h10-12,15-16,36,41-44,46,49-50,52-53,55-57,59-62,65-66,88-89,93H,13-14,17-35,37-40,45,74H2,1-9H3,(H,79,100)/b12-10?,15-11+,48-16?,51-36-/t46-,49-,50-,52-,53+,55+,56-,57+,59-,60+,61+,62-,65-,66+,73-/m1/s1.

What are the key properties of O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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 1412.80 g/mol, XLogP of 5.08, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] 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 174012654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).