(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C58H92NO16P — CID 164931762

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 164931762) has the molecular formula C58H92NO16P and a molecular weight of 1090.34 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 164931762
• Molecular Formula: C58H92NO16P
• Molecular Weight: 1090.34 g/mol
• Exact Mass: 1089.62
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)CC(OCCOC2COC2)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC
• InChI: InChI=1S/C58H92NO16P/c1-36-18-14-13-15-19-37(2)49(72-27-26-71-45-34-70-35-45)32-44-23-21-42(7)58(65,74-44)55(62)56(63)59-25-17-16-20-46(59)57(64)73-50(39(4)30-43-22-24-48(51(31-43)67-8)75-76(11,12)66)33-47(60)38(3)29-41(6)53(68-9)54(69-10)52(61)40(5)28-36/h13-15,18-19,29,36,38-40,42-46,48-51,53-54,65H,16-17,20-28,30-35H2,1-12H3/b15-13+,18-14-,37-19+,41-29+/t36-,38-,39-,40-,42-,43+,44+,46+,48-,49?,50+,51-,53-,54+,58-/m1/s1
• InChIKey: AHCSRZHRCBISPJ-ZFUYHVFKSA-N
• XLogP: 8.18
• TPSA: 208.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.34
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 164931762) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)CC(OCCOC2COC2)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 AHCSRZHRCBISPJ-ZFUYHVFKSA-N. The full InChI is InChI=1S/C58H92NO16P/c1-36-18-14-13-15-19-37(2)49(72-27-26-71-45-34-70-35-45)32-44-23-21-42(7)58(65,74-44)55(62)56(63)59-25-17-16-20-46(59)57(64)73-50(39(4)30-43-22-24-48(51(31-43)67-8)75-76(11,12)66)33-47(60)38(3)29-41(6)53(68-9)54(69-10)52(61)40(5)28-36/h13-15,18-19,29,36,38-40,42-46,48-51,53-54,65H,16-17,20-28,30-35H2,1-12H3/b15-13+,18-14-,37-19+,41-29+/t36-,38-,39-,40-,42-,43+,44+,46+,48-,49?,50+,51-,53-,54+,58-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 1090.34 g/mol, XLogP of 8.18, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-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 164931762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).