bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C162H258N3O39P3 — CID 161356416

About bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 161356416) has the molecular formula C162H258N3O39P3 and a molecular weight of 2988.90 g/mol. Its IUPAC name is bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 161356416
• Molecular Formula: C162H258N3O39P3
• Molecular Weight: 2988.90 g/mol
• Exact Mass: 2986.90
• IUPAC Name: bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: [2H]C([2H])([2H])O[C@H]1C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.[2H]C([2H])([2H])[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC1=O.[2H]C([2H])([2H])[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC1=O
• InChI: InChI=1S/3C54H86NO13P/c3*1-33-19-15-14-16-20-34(2)46(63-9)31-42-24-22-39(7)54(61,67-42)51(58)52(59)55-26-18-17-21-43(55)53(60)66-47(37(5)29-41-23-25-45(48(30-41)64-10)68-69(12,13)62)32-44(56)36(4)28-38(6)49(57)50(65-11)40(8)35(3)27-33/h3*14-16,19-20,28,33,35-37,39,41-43,45-50,57,61H,8,17-18,21-27,29-32H2,1-7,9-13H3/b16-14?,19-15+,34-20?,38-28-;2*16-14+,19-15-,34-20+,38-28+/t3*33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m111/s1/i9D3,12D3,22D2;2*4D3,12D3,22D2/t3*33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-,69?
• InChIKey: VOPKZECUAPWTLS-DAIFZRDVSA-N
• XLogP: 26.19
• TPSA: 553.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2988.90
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The IUPAC name of bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 161356416) is bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

What is the SMILES notation for bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The canonical SMILES for bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is [2H]C([2H])([2H])O[C@H]1C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.[2H]C([2H])([2H])[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC1=O.[2H]C([2H])([2H])[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC([2H])([2H])[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](OP(C)(=O)C([2H])([2H])[2H])[C@H](OC)C2)CC1=O.

What is the InChIKey of bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The InChIKey is VOPKZECUAPWTLS-DAIFZRDVSA-N. The full InChI is InChI=1S/3C54H86NO13P/c3*1-33-19-15-14-16-20-34(2)46(63-9)31-42-24-22-39(7)54(61,67-42)51(58)52(59)55-26-18-17-21-43(55)53(60)66-47(37(5)29-41-23-25-45(48(30-41)64-10)68-69(12,13)62)32-44(56)36(4)28-38(6)49(57)50(65-11)40(8)35(3)27-33/h3*14-16,19-20,28,33,35-37,39,41-43,45-50,57,61H,8,17-18,21-27,29-32H2,1-7,9-13H3/b16-14?,19-15+,34-20?,38-28-;2*16-14+,19-15-,34-20+,38-28+/t3*33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m111/s1/i9D3,12D3,22D2;2*4D3,12D3,22D2/t3*33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-,69?.

What are the key properties of bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 2988.90 g/mol, XLogP of 26.19, 30 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-17,21,23,29,35-pentamethyl-20-methylidene-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone);(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[methyl(trideuteriomethyl)phosphoryl]oxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 161356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).