(3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol

C34H44N4O7 — CID 162823472

About (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol

(3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol (PubChem CID 162823472) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol.

Molecular Properties

• Compound Name: (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol
• PubChem CID: 162823472
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol
• SMILES: CCNCOc1cc(OCCNC)c2c3c1[C@H](CNC)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4
• InChI: InChI=1S/C34H44N4O7/c1-6-37-17-45-26-14-24(43-10-9-35-2)19-7-8-20-29-22(38-23(15-36-3)32(26)31(19)29)13-25-30(20)33(39)21(16-44-25)18-11-27(41-4)34(40)28(12-18)42-5/h11-14,21,23,33,35-40H,6-10,15-17H2,1-5H3/t21-,23-,33-/m0/s1
• InChIKey: RQAXOEZQZQWKJE-XQAQSKLSSA-N
• XLogP: 3.61
• TPSA: 134.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	3.61
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 (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol?

The IUPAC name of (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol (CID 162823472) is (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol.

What is the SMILES notation for (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol?

The canonical SMILES for (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol is CCNCOc1cc(OCCNC)c2c3c1[C@H](CNC)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4.

What is the InChIKey of (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol?

The InChIKey is RQAXOEZQZQWKJE-XQAQSKLSSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-6-37-17-45-26-14-24(43-10-9-35-2)19-7-8-20-29-22(38-23(15-36-3)32(26)31(19)29)13-25-30(20)33(39)21(16-44-25)18-11-27(41-4)34(40)28(12-18)42-5/h11-14,21,23,33,35-40H,6-10,15-17H2,1-5H3/t21-,23-,33-/m0/s1.

What are the key properties of (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol?

(3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol has a molecular weight of 620.75 g/mol, XLogP of 3.61, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,11R)-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-15-[2-(methylamino)ethoxy]-11-(methylaminomethyl)-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-3-ol is sourced from PubChem (CID 162823472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).