(3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol

C37H47N3O7 — CID 163085589

About (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol

(3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol (PubChem CID 163085589) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol.

Molecular Properties

• Compound Name: (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol
• PubChem CID: 163085589
• Molecular Formula: C37H47N3O7
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.34
• IUPAC Name: (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol
• SMILES: CCNCOc1cc(OC)c2c3c1[C@H](CNC1CCCCC1)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4
• InChI: InChI=1S/C37H47N3O7/c1-5-38-19-47-29-16-27(43-2)22-11-12-23-32-25(40-26(35(29)34(22)32)17-39-21-9-7-6-8-10-21)15-28-33(23)36(41)24(18-46-28)20-13-30(44-3)37(42)31(14-20)45-4/h13-16,21,24,26,36,38-42H,5-12,17-19H2,1-4H3/t24-,26-,36-/m0/s1
• InChIKey: CKMPQGWGTADUIG-IFHXEKIQSA-N
• XLogP: 5.73
• TPSA: 122.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol?

The IUPAC name of (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol (CID 163085589) is (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol.

What is the SMILES notation for (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol?

The canonical SMILES for (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol is CCNCOc1cc(OC)c2c3c1[C@H](CNC1CCCCC1)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)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol?

The InChIKey is CKMPQGWGTADUIG-IFHXEKIQSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-5-38-19-47-29-16-27(43-2)22-11-12-23-32-25(40-26(35(29)34(22)32)17-39-21-9-7-6-8-10-21)15-28-33(23)36(41)24(18-46-28)20-13-30(44-3)37(42)31(14-20)45-4/h13-16,21,24,26,36,38-42H,5-12,17-19H2,1-4H3/t24-,26-,36-/m0/s1.

What are the key properties of (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol?

(3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol has a molecular weight of 645.80 g/mol, XLogP of 5.73, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,11R)-11-[(cyclohexylamino)methyl]-13-(ethylaminomethoxy)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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)-hexaen-3-ol is sourced from PubChem (CID 163085589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).