13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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

C44H54N2O9 — CID 163099567

About 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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

13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 163099567) has the molecular formula C44H54N2O9 and a molecular weight of 754.92 g/mol. Its IUPAC name is 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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: 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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: 163099567
• Molecular Formula: C44H54N2O9
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.38
• IUPAC Name: 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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: CCCC(C)c1ccccc1CC(CO)COc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OCNCC)c(c2-5)C(O)N4)cc(OC)c1O
• InChI: InChI=1S/C44H54N2O9/c1-6-10-24(3)28-12-9-8-11-26(28)15-25(20-47)21-53-37-17-27(16-36(52-5)43(37)49)31-22-54-34-18-32-38-30(39(34)42(31)48)14-13-29-33(51-4)19-35(55-23-45-7-2)41(40(29)38)44(50)46-32/h8-9,11-12,16-19,24-25,31,42,44-50H,6-7,10,13-15,20-23H2,1-5H3
• InChIKey: WQHYPDISRBIDQN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 151.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 163099567) is 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 CCCC(C)c1ccccc1CC(CO)COc1cc(C2COc3cc4c5c(c3C2O)CCc2c(OC)cc(OCNCC)c(c2-5)C(O)N4)cc(OC)c1O.

What is the InChIKey of 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 WQHYPDISRBIDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O9/c1-6-10-24(3)28-12-9-8-11-26(28)15-25(20-47)21-53-37-17-27(16-36(52-5)43(37)49)31-22-54-34-18-32-38-30(39(34)42(31)48)14-13-29-33(51-4)19-35(55-23-45-7-2)41(40(29)38)44(50)46-32/h8-9,11-12,16-19,24-25,31,42,44-50H,6-7,10,13-15,20-23H2,1-5H3.

What are the key properties of 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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?

13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 754.92 g/mol, XLogP of 6.88, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(ethylaminomethoxy)-4-[4-hydroxy-3-[2-(hydroxymethyl)-3-(2-pentan-2-ylphenyl)propoxy]-5-methoxyphenyl]-15-methoxy-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 163099567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).