(19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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

C26H21N3O5S — CID 57025150

IUPAC(19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C=NOC)cc1c2-c1cccs1
InChIInChI=1S/C26H21N3O5S/c1-3-26(32)18-10-20-23-16(12-29(20)24(30)17(18)13-34-25(26)31)22(21-5-4-8-35-21)15-9-14(11-27-33-2)6-7-19(15)28-23/h4-11,32H,3,12-13H2,1-2H3/t26-/m0/s1
InChIKeyYSBSVNLMLUGBHW-SANMLTNESA-N
MW487.54 g/mol
LogP3.79
Rot. Bonds4

About (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 57025150) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 CID57025150
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name(19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C=NOC)cc1c2-c1cccs1
InChIInChI=1S/C26H21N3O5S/c1-3-26(32)18-10-20-23-16(12-29(20)24(30)17(18)13-34-25(26)31)22(21-5-4-8-35-21)15-9-14(11-27-33-2)6-7-19(15)28-23/h4-11,32H,3,12-13H2,1-2H3/t26-/m0/s1
InChIKeyYSBSVNLMLUGBHW-SANMLTNESA-N
XLogP3.79
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 57025150) is (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C=NOC)cc1c2-c1cccs1.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 YSBSVNLMLUGBHW-SANMLTNESA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-3-26(32)18-10-20-23-16(12-29(20)24(30)17(18)13-34-25(26)31)22(21-5-4-8-35-21)15-9-14(11-27-33-2)6-7-19(15)28-23/h4-11,32H,3,12-13H2,1-2H3/t26-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 487.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-7-(methoxyiminomethyl)-10-thiophen-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 57025150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).