4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol

C41H49N3O9 — CID 162920598

About 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol

4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol (PubChem CID 162920598) has the molecular formula C41H49N3O9 and a molecular weight of 727.86 g/mol. Its IUPAC name is 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol.

Molecular Properties

• Compound Name: 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
• PubChem CID: 162920598
• Molecular Formula: C41H49N3O9
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.35
• IUPAC Name: 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol
• SMILES: CCNCOc1cc(OCCNC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)Cc2ccccc2)c1)CO4
• InChI: InChI=1S/C41H49N3O9/c1-4-43-22-53-32-18-30(50-13-12-42-2)26-10-11-27-35-29(44-41(48)38(32)37(26)35)17-31-36(27)39(46)28(21-52-31)25-15-33(49-3)40(47)34(16-25)51-20-24(19-45)14-23-8-6-5-7-9-23/h5-9,15-18,24,28,39,41-48H,4,10-14,19-22H2,1-3H3
• InChIKey: UWIYMJVZYNKOCH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 163.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?

The IUPAC name of 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol (CID 162920598) is 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol.

What is the SMILES notation for 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?

The canonical SMILES for 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol is CCNCOc1cc(OCCNC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)Cc2ccccc2)c1)CO4.

What is the InChIKey of 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?

The InChIKey is UWIYMJVZYNKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O9/c1-4-43-22-53-32-18-30(50-13-12-42-2)26-10-11-27-35-29(44-41(48)38(32)37(26)35)17-31-36(27)39(46)28(21-52-31)25-15-33(49-3)40(47)34(16-25)51-20-24(19-45)14-23-8-6-5-7-9-23/h5-9,15-18,24,28,39,41-48H,4,10-14,19-22H2,1-3H3.

What are the key properties of 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol?

4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol has a molecular weight of 727.86 g/mol, XLogP of 4.57, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-benzyl-3-hydroxypropoxy)-4-hydroxy-5-methoxyphenyl]-13-(ethylaminomethoxy)-15-[2-(methylamino)ethoxy]-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaene-3,11-diol is sourced from PubChem (CID 162920598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).