(1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C54H86NO14P — CID 158950839

About (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 158950839) has the molecular formula C54H86NO14P and a molecular weight of 1014.31 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 158950839
• Molecular Formula: C54H86NO14P
• Molecular Weight: 1014.31 g/mol
• Exact Mass: 1013.64
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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([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)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C([2H])([2H])[2H])/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
• InChI: InChI=1S/C54H86NO14P/c1-32-19-15-14-16-20-33(2)45(64-9)30-41-24-22-37(6)54(62,68-41)51(59)52(60)55-26-18-17-21-42(55)53(61)67-46(35(4)28-40-23-25-44(47(29-40)65-10)69-70(12,13)63)31-43(56)34(3)27-36(5)48(57)50(66-11)49(58)39(8)38(32)7/h14-16,19-20,27,32,34-35,37-42,44-48,50,57,62H,17-18,21-26,28-31H2,1-13H3/b16-14?,19-15+,33-20?,36-27-/t32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m1/s1/i3D3,9D3,22D2,32D,38D
• InChIKey: OPVZRUWIZRDFDE-AAVKFZGKSA-N
• XLogP: 7.99
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.31
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 158950839) is (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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([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)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C([2H])([2H])[2H])/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.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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 OPVZRUWIZRDFDE-AAVKFZGKSA-N. The full InChI is InChI=1S/C54H86NO14P/c1-32-19-15-14-16-20-33(2)45(64-9)30-41-24-22-37(6)54(62,68-41)51(59)52(60)55-26-18-17-21-42(55)53(61)67-46(35(4)28-40-23-25-44(47(29-40)65-10)69-70(12,13)63)31-43(56)34(3)27-36(5)48(57)50(66-11)49(58)39(8)38(32)7/h14-16,19-20,27,32,34-35,37-42,44-48,50,57,62H,17-18,21-26,28-31H2,1-13H3/b16-14?,19-15+,33-20?,36-27-/t32-,34-,35-,37-,38?,39-,40+,41+,42+,44-,45+,46+,47-,48-,50-,54-/m1/s1/i3D3,9D3,22D2,32D,38D.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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 1014.31 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23R,24E,30S,32S,35R)-22,23,34,34-tetradeuterio-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-17,21,22,23,29,35-hexamethyl-30-(trideuteriomethoxy)-15-(trideuteriomethyl)-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 158950839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).