(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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

C54H86NO13P — CID 161356426

About (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 161356426) has the molecular formula C54H86NO13P and a molecular weight of 991.27 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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: 161356426
• Molecular Formula: C54H86NO13P
• Molecular Weight: 991.27 g/mol
• Exact Mass: 990.60
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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[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)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C54H86NO13P/c1-33-19-15-14-16-20-34(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/h14-16,19-20,28,33,35-37,39,41-43,45-50,57,61H,8,17-18,21-27,29-32H2,1-7,9-13H3/b16-14?,19-15+,34-20?,38-28-/t33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m1/s1/i9D3
• InChIKey: SRQUBUNORDNXQN-CGMHJROUSA-N
• XLogP: 8.73
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.27
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 161356426) is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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[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)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 SRQUBUNORDNXQN-CGMHJROUSA-N. The full InChI is InChI=1S/C54H86NO13P/c1-33-19-15-14-16-20-34(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/h14-16,19-20,28,33,35-37,39,41-43,45-50,57,61H,8,17-18,21-27,29-32H2,1-7,9-13H3/b16-14?,19-15+,34-20?,38-28-/t33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m1/s1/i9D3.

What are the key properties of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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?

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 991.27 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-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 161356426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).