(19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C34H40N4O6 — CID 146416861

About (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 146416861) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 146416861
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: C=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(O)N3CCC(N4CCCCC4)CC3)cc1c2CC
• InChI: InChI=1S/C34H40N4O6/c1-4-23-24-16-22(44-33(41)37-14-10-21(11-15-37)36-12-6-5-7-13-36)8-9-28(24)35-30-25(23)18-38-29(30)17-27-26(31(38)39)19-43-32(40)34(27,42)20(2)3/h8-9,16-17,21,33,41-42H,2,4-7,10-15,18-19H2,1,3H3/t33?,34-/m0/s1
• InChIKey: VZURAJBVFPNJFA-DNKZHYAASA-N
• XLogP: 3.41
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 146416861) is (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is C=C(C)[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(O)N3CCC(N4CCCCC4)CC3)cc1c2CC.

What is the InChIKey of (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is VZURAJBVFPNJFA-DNKZHYAASA-N. The full InChI is InChI=1S/C34H40N4O6/c1-4-23-24-16-22(44-33(41)37-14-10-21(11-15-37)36-12-6-5-7-13-36)8-9-28(24)35-30-25(23)18-38-29(30)17-27-26(31(38)39)19-43-32(40)34(27,42)20(2)3/h8-9,16-17,21,33,41-42H,2,4-7,10-15,18-19H2,1,3H3/t33?,34-/m0/s1.

What are the key properties of (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

(19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 600.72 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10-ethyl-19-hydroxy-7-[hydroxy-(4-piperidin-1-ylpiperidin-1-yl)methoxy]-19-prop-1-en-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 146416861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).