2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one

C44H40N2O8 — CID 159793186

IUPAC2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one
SMILESCC1(C)C2=C3C=C4C=CC(=O)C(O)=C4OC3CCN2c2ccccc21.CC1(C)C2=C3C=C4C=CC(=O)C(OCC(=O)O)=C4OC3CCN2c2ccccc21
InChIInChI=1S/C23H21NO5.C21H19NO3/c1-23(2)15-5-3-4-6-16(15)24-10-9-18-14(22(23)24)11-13-7-8-17(25)21(20(13)29-18)28-12-19(26)27;1-21(2)14-5-3-4-6-15(14)22-10-9-17-13(20(21)22)11-12-7-8-16(23)18(24)19(12)25-17/h3-8,11,18H,9-10,12H2,1-2H3,(H,26,27);3-8,11,17,24H,9-10H2,1-2H3
InChIKeyNIVGBXCZVVNHBI-UHFFFAOYSA-N
MW724.81 g/mol
LogP6.89
Rot. Bonds3

About 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one

2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one (PubChem CID 159793186) has the molecular formula C44H40N2O8 and a molecular weight of 724.81 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one.

Molecular Properties

Compound Name2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one
PubChem CID159793186
Molecular FormulaC44H40N2O8
Molecular Weight724.81 g/mol
Exact Mass724.28
IUPAC Name2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one
SMILESCC1(C)C2=C3C=C4C=CC(=O)C(O)=C4OC3CCN2c2ccccc21.CC1(C)C2=C3C=C4C=CC(=O)C(OCC(=O)O)=C4OC3CCN2c2ccccc21
InChIInChI=1S/C23H21NO5.C21H19NO3/c1-23(2)15-5-3-4-6-16(15)24-10-9-18-14(22(23)24)11-13-7-8-17(25)21(20(13)29-18)28-12-19(26)27;1-21(2)14-5-3-4-6-15(14)22-10-9-17-13(20(21)22)11-12-7-8-16(23)18(24)19(12)25-17/h3-8,11,18H,9-10,12H2,1-2H3,(H,26,27);3-8,11,17,24H,9-10H2,1-2H3
InChIKeyNIVGBXCZVVNHBI-UHFFFAOYSA-N
XLogP6.89
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one?
The IUPAC name of 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one (CID 159793186) is 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one.
What is the SMILES notation for 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one?
The canonical SMILES for 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one is CC1(C)C2=C3C=C4C=CC(=O)C(O)=C4OC3CCN2c2ccccc21.CC1(C)C2=C3C=C4C=CC(=O)C(OCC(=O)O)=C4OC3CCN2c2ccccc21.
What is the InChIKey of 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one?
The InChIKey is NIVGBXCZVVNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5.C21H19NO3/c1-23(2)15-5-3-4-6-16(15)24-10-9-18-14(22(23)24)11-13-7-8-17(25)21(20(13)29-18)28-12-19(26)27;1-21(2)14-5-3-4-6-15(14)22-10-9-17-13(20(21)22)11-12-7-8-16(23)18(24)19(12)25-17/h3-8,11,18H,9-10,12H2,1-2H3,(H,26,27);3-8,11,17,24H,9-10H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one?
2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one has a molecular weight of 724.81 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one is sourced from PubChem (CID 159793186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).