(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C106H168N2O28P2 — CID 158254086

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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 158254086) has the molecular formula C106H168N2O28P2 and a molecular weight of 1992.52 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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: 158254086
• Molecular Formula: C106H168N2O28P2
• Molecular Weight: 1992.52 g/mol
• Exact Mass: 1991.20
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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](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(=O)[C@H](C)C[C@H](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](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(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/2C53H84NO14P/c2*1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h2*13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b2*15-13?,18-14+,33-19?,37-27-/t2*32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m11/s1/i2*8D3,11D3/t2*32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-,69?
• InChIKey: GHBIQUBMJKOQCU-HGPAPUCISA-N
• XLogP: 15.49
• TPSA: 403.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.52
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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 158254086) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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](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(=O)[C@H](C)C[C@H](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](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(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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 GHBIQUBMJKOQCU-HGPAPUCISA-N. The full InChI is InChI=1S/2C53H84NO14P/c2*1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h2*13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b2*15-13?,18-14+,33-19?,37-27-/t2*32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m11/s1/i2*8D3,11D3/t2*32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-,69?.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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,23S,24E,30S,32S,35R)-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-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 1992.52 g/mol, XLogP of 15.49, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-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-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 158254086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).