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

C60H96NO16P — CID 164931857

About (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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 164931857) has the molecular formula C60H96NO16P and a molecular weight of 1118.39 g/mol. Its IUPAC name is (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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: 164931857
• Molecular Formula: C60H96NO16P
• Molecular Weight: 1118.39 g/mol
• Exact Mass: 1117.65
• IUPAC Name: (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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]1C(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)C[C@@H](OCCOC2CCOCC2)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC
• InChI: InChI=1S/C60H96NO16P/c1-38-18-14-13-15-19-39(2)51(74-31-30-73-46-25-28-72-29-26-46)36-47-23-21-44(7)60(67,76-47)57(64)58(65)61-27-17-16-20-48(61)59(66)75-52(41(4)34-45-22-24-50(53(35-45)69-8)77-78(11,12)68)37-49(62)40(3)33-43(6)55(70-9)56(71-10)54(63)42(5)32-38/h13-15,18-19,33,38,40-42,44-48,50-53,55-56,67H,16-17,20-32,34-37H2,1-12H3/t38-,40-,41-,42-,44-,45+,47+,48+,50-,51-,52+,53-,55-,56+,60-/m1/s1
• InChIKey: GCZQAHHIRHFTBJ-WXYGQEPSSA-N
• XLogP: 8.96
• TPSA: 208.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.39
LogP ≤ 5	8.96
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,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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 164931857) is (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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]1C(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)C[C@@H](OCCOC2CCOCC2)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.

What is the InChIKey of (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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 GCZQAHHIRHFTBJ-WXYGQEPSSA-N. The full InChI is InChI=1S/C60H96NO16P/c1-38-18-14-13-15-19-39(2)51(74-31-30-73-46-25-28-72-29-26-46)36-47-23-21-44(7)60(67,76-47)57(64)58(65)61-27-17-16-20-48(61)59(66)75-52(41(4)34-45-22-24-50(53(35-45)69-8)77-78(11,12)68)37-49(62)40(3)33-43(6)55(70-9)56(71-10)54(63)42(5)32-38/h13-15,18-19,33,38,40-42,44-48,50-53,55-56,67H,16-17,20-32,34-37H2,1-12H3/t38-,40-,41-,42-,44-,45+,47+,48+,50-,51-,52+,53-,55-,56+,60-/m1/s1.

What are the key properties of (1R,9S,12S,15R,18R,19R,21R,23S,30R,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-(oxan-4-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,18R,19R,21R,23S,30R,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-(oxan-4-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 1118.39 g/mol, XLogP of 8.96, 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,18R,19R,21R,23S,30R,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-(oxan-4-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 164931857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).