(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)

C156H243N3O39 — CID 162224046

About (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)

(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) (PubChem CID 162224046) has the molecular formula C156H243N3O39 and a molecular weight of 2796.72 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone).

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
• PubChem CID: 162224046
• Molecular Formula: C156H243N3O39
• Molecular Weight: 2796.72 g/mol
• Exact Mass: 2794.79
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
• SMILES: [2H]C([2H])([2H])O[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](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C([2H])([2H])O[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](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C
• InChI: InChI=1S/3C52H81NO13/c3*1-30-17-13-12-14-18-31(2)43(62-9)28-39-22-20-35(6)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(27-38)63-10)29-42(55)32(3)25-34(5)46(56)48(64-11)47(57)37(8)36(30)7/h3*12-14,17-18,25,30,32-33,35-41,43-46,48,54,56,61H,15-16,19-24,26-29H2,1-11H3/b2*14-12?,17-13+,31-18?,34-25-;14-12+,17-13-,31-18+,34-25+/t3*30-,32-,33-,35-,36?,37-,38+,39+,40+,41-,43+,44+,45-,46-,48-,52-/m111/s1/i2*9D3,30D,36D;30D,36D
• InChIKey: ZUMZPWHOIFXZKD-ZOBSLUAASA-N
• XLogP: 19.28
• TPSA: 586.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2796.72
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) (CID 162224046) is (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone).

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) is [2H]C([2H])([2H])O[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](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C([2H])([2H])O[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](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C([2H])(C)[C@]([2H])(C)/C=C/C=CC=C1C.[2H]C1(C)[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@]1([2H])C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

The InChIKey is ZUMZPWHOIFXZKD-ZOBSLUAASA-N. The full InChI is InChI=1S/3C52H81NO13/c3*1-30-17-13-12-14-18-31(2)43(62-9)28-39-22-20-35(6)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(27-38)63-10)29-42(55)32(3)25-34(5)46(56)48(64-11)47(57)37(8)36(30)7/h3*12-14,17-18,25,30,32-33,35-41,43-46,48,54,56,61H,15-16,19-24,26-29H2,1-11H3/b2*14-12?,17-13+,31-18?,34-25-;14-12+,17-13-,31-18+,34-25+/t3*30-,32-,33-,35-,36?,37-,38+,39+,40+,41-,43+,44+,45-,46-,48-,52-/m111/s1/i2*9D3,30D,36D;30D,36D.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)?

(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) has a molecular weight of 2796.72 g/mol, XLogP of 19.28, 20 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,26E,28E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,22,23,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;bis((1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,22,23,29,35-heptamethyl-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone) is sourced from PubChem (CID 162224046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).