(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C59H92NO16P — CID 167174055

About (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 167174055) has the molecular formula C59H92NO16P and a molecular weight of 1102.35 g/mol. Its IUPAC name is (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 167174055
• Molecular Formula: C59H92NO16P
• Molecular Weight: 1102.35 g/mol
• Exact Mass: 1101.62
• IUPAC Name: (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-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]2OC(=O)C3[C@H](CCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OCCOC3CCOCC3)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC)C2C[C@@H]1CC[C@@H](OP(C)(C)=O)[C@H](OC)C1
• InChI: InChI=1S/C59H92NO16P/c1-36-16-13-12-14-17-37(2)49(73-29-28-72-43-23-26-71-27-24-43)34-44-21-19-41(6)59(66,75-44)56(63)57(64)60-25-15-18-45-46(32-42-20-22-48(51(33-42)68-7)76-77(10,11)67)50(74-58(65)52(45)60)35-47(61)38(3)31-40(5)54(69-8)55(70-9)53(62)39(4)30-36/h12-14,16-17,31,36,38-39,41-46,48-52,54-55,66H,15,18-30,32-35H2,1-11H3/b14-12-,16-13-,37-17-,40-31-/t36-,38-,39-,41-,42+,44+,45-,46?,48-,49+,50+,51-,52?,54-,55+,59-/m1/s1
• InChIKey: CHKLEDHCNPVNTB-GCOUFWPMSA-N
• XLogP: 8.18
• TPSA: 208.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.35
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,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 167174055) is (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-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]2OC(=O)C3[C@H](CCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OCCOC3CCOCC3)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC)C2C[C@@H]1CC[C@@H](OP(C)(C)=O)[C@H](OC)C1.

What is the InChIKey of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is CHKLEDHCNPVNTB-GCOUFWPMSA-N. The full InChI is InChI=1S/C59H92NO16P/c1-36-16-13-12-14-17-37(2)49(73-29-28-72-43-23-26-71-27-24-43)34-44-21-19-41(6)59(66,75-44)56(63)57(64)60-25-15-18-45-46(32-42-20-22-48(51(33-42)68-7)76-77(10,11)67)50(74-58(65)52(45)60)35-47(61)38(3)31-40(5)54(69-8)55(70-9)53(62)39(4)30-36/h12-14,16-17,31,36,38-39,41-46,48-52,54-55,66H,15,18-30,32-35H2,1-11H3/b14-12-,16-13-,37-17-,40-31-/t36-,38-,39-,41-,42+,44+,45-,46?,48-,49+,50+,51-,52?,54-,55+,59-/m1/s1.

What are the key properties of (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1102.35 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-37-[[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxan-4-yloxy)ethoxy]-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 167174055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).