(3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol

C32H38N2O8 — CID 162852213

About (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol

(3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol (PubChem CID 162852213) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol
• PubChem CID: 162852213
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol
• SMILES: CCNCOc1cc(OC)c2c3c1CNc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4
• InChI: InChI=1S/C32H38N2O8/c1-4-33-16-42-24-13-23(38-2)18-6-7-19-29-22(34-14-20(24)28(18)29)12-25-30(19)31(36)21(15-41-25)17-10-26(39-3)32(37)27(11-17)40-9-5-8-35/h10-13,21,31,33-37H,4-9,14-16H2,1-3H3/t21-,31-/m0/s1
• InChIKey: ZLZPODWUSOWXIZ-BGOLNKOXSA-N
• XLogP: 4.02
• TPSA: 130.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.02
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)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol?

The IUPAC name of (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol (CID 162852213) is (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol.

What is the SMILES notation for (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol?

The canonical SMILES for (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol is CCNCOc1cc(OC)c2c3c1CNc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4.

What is the InChIKey of (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol?

The InChIKey is ZLZPODWUSOWXIZ-BGOLNKOXSA-N. The full InChI is InChI=1S/C32H38N2O8/c1-4-33-16-42-24-13-23(38-2)18-6-7-19-29-22(34-14-20(24)28(18)29)12-25-30(19)31(36)21(15-41-25)17-10-26(39-3)32(37)27(11-17)40-9-5-8-35/h10-13,21,31,33-37H,4-9,14-16H2,1-3H3/t21-,31-/m0/s1.

What are the key properties of (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol?

(3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol has a molecular weight of 578.66 g/mol, XLogP of 4.02, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-(3-hydroxypropoxy)-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)-hexaen-3-ol is sourced from PubChem (CID 162852213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).