(19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C48H40N4O11 — CID 10373352

About (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 10373352) has the molecular formula C48H40N4O11 and a molecular weight of 848.86 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• PubChem CID: 10373352
• Molecular Formula: C48H40N4O11
• Molecular Weight: 848.86 g/mol
• Exact Mass: 848.27
• IUPAC Name: (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC32)OCO4)cc1
• InChI: InChI=1S/C48H40N4O11/c1-4-48(57)33-17-35-43-30(19-52(35)45(54)31(33)20-61-47(48)56)29(26-7-5-6-8-34(26)51-43)18-49-24-9-11-25(12-10-24)50-42-28-16-37-36(62-22-63-37)15-27(28)40(41-32(42)21-60-46(41)55)23-13-38(58-2)44(53)39(14-23)59-3/h5-18,32,40-42,50,53,57H,4,19-22H2,1-3H3/b49-18+/t32?,40-,41?,42-,48+/m1/s1
• InChIKey: QPEJOQWVBDJCKB-KCUPIONUSA-N
• XLogP: 6.37
• TPSA: 189.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 10373352) is (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)C3C(=O)OCC32)OCO4)cc1.

What is the InChIKey of (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The InChIKey is QPEJOQWVBDJCKB-KCUPIONUSA-N. The full InChI is InChI=1S/C48H40N4O11/c1-4-48(57)33-17-35-43-30(19-52(35)45(54)31(33)20-61-47(48)56)29(26-7-5-6-8-34(26)51-43)18-49-24-9-11-25(12-10-24)50-42-28-16-37-36(62-22-63-37)15-27(28)40(41-32(42)21-60-46(41)55)23-13-38(58-2)44(53)39(14-23)59-3/h5-18,32,40-42,50,53,57H,4,19-22H2,1-3H3/b49-18+/t32?,40-,41?,42-,48+/m1/s1.

What are the key properties of (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

(19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 848.86 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-19-hydroxy-10-[[4-[[(5S,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 10373352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).