(19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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

C31H27N3O4 — CID 70038053

About (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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 70038053) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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: 70038053
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)Cc2cc3c(C#CCN(C)Cc4ccccc4)cccc3nc2-1
• InChI: InChI=1S/C31H27N3O4/c1-3-31(37)25-16-27-28-22(18-34(27)29(35)24(25)19-38-30(31)36)15-23-21(11-7-13-26(23)32-28)12-8-14-33(2)17-20-9-5-4-6-10-20/h4-7,9-11,13,15-16,37H,3,14,17-19H2,1-2H3/t31-/m0/s1
• InChIKey: PNBMFBDGWLRHAO-HKBQPEDESA-N
• XLogP: 3.56
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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 70038053) is (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)Cc2cc3c(C#CCN(C)Cc4ccccc4)cccc3nc2-1.

What is the InChIKey of (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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 PNBMFBDGWLRHAO-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27N3O4/c1-3-31(37)25-16-27-28-22(18-34(27)29(35)24(25)19-38-30(31)36)15-23-21(11-7-13-26(23)32-28)12-8-14-33(2)17-20-9-5-4-6-10-20/h4-7,9-11,13,15-16,37H,3,14,17-19H2,1-2H3/t31-/m0/s1.

What are the key properties of (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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 505.57 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-8-[3-[benzyl(methyl)amino]prop-1-ynyl]-19-ethyl-19-hydroxy-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 70038053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).