ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride

C27H27ClN2O6 — CID 178152533

About ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride

ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride (PubChem CID 178152533) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride.

Molecular Properties

• Compound Name: ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride
• PubChem CID: 178152533
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride
• SMILES: C=C(C(=O)Cl)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O.CC
• InChI: InChI=1S/C25H21ClN2O6.C2H6/c1-4-14-15-7-13(34-12(3)11(2)23(26)30)5-6-19(15)27-21-17(14)9-28-20(21)8-16-18(24(28)31)10-33-25(32)22(16)29;1-2/h5-8,12,22,29H,2,4,9-10H2,1,3H3;1-2H3
• InChIKey: SOQRAEUHVLKCDZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride?

The IUPAC name of ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride (CID 178152533) is ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride.

What is the SMILES notation for ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride?

The canonical SMILES for ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride is C=C(C(=O)Cl)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O.CC.

What is the InChIKey of ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride?

The InChIKey is SOQRAEUHVLKCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6.C2H6/c1-4-14-15-7-13(34-12(3)11(2)23(26)30)5-6-19(15)27-21-17(14)9-28-20(21)8-16-18(24(28)31)10-33-25(32)22(16)29;1-2/h5-8,12,22,29H,2,4,9-10H2,1,3H3;1-2H3.

What are the key properties of ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride?

ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride has a molecular weight of 510.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[(10-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl)oxy]-2-methylidenebutanoyl chloride is sourced from PubChem (CID 178152533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).