[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate

C36H47N2O5+ — CID 155787693

IUPAC[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(OC(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=[N+](c6ccccc6)N=CC5CC4(C)C3C(O)CC21C
InChIInChI=1S/C36H47N2O5/c1-21-14-26-28-15-22(2)36(43-33(4,5)6,31(41)20-42-23(3)39)35(28,8)18-30(40)32(26)34(7)17-24-19-37-38(29(24)16-27(21)34)25-12-10-9-11-13-25/h9-14,16,19,22,24,26,28,30,32,40H,15,17-18,20H2,1-8H3/q+1
InChIKeySURWADSSUOFZHW-UHFFFAOYSA-N
MW587.78 g/mol
LogP6.03
Rot. Bonds5

About [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate

[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate (PubChem CID 155787693) has the molecular formula C36H47N2O5+ and a molecular weight of 587.78 g/mol. Its IUPAC name is [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate
PubChem CID155787693
Molecular FormulaC36H47N2O5+
Molecular Weight587.78 g/mol
Exact Mass587.35
IUPAC Name[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(OC(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=[N+](c6ccccc6)N=CC5CC4(C)C3C(O)CC21C
InChIInChI=1S/C36H47N2O5/c1-21-14-26-28-15-22(2)36(43-33(4,5)6,31(41)20-42-23(3)39)35(28,8)18-30(40)32(26)34(7)17-24-19-37-38(29(24)16-27(21)34)25-12-10-9-11-13-25/h9-14,16,19,22,24,26,28,30,32,40H,15,17-18,20H2,1-8H3/q+1
InChIKeySURWADSSUOFZHW-UHFFFAOYSA-N
XLogP6.03
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[17-[[17-(2-acetyloxyacetyl)-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]peroxy]-20-hydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate
CID 155573642
[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate;mercury
CID 70372669
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70616105
[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70349437
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70626700
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 70615647
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70615721
[2-[(5R,8S,9S,10R,11R,13S,14R,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7213561

Frequently Asked Questions

What is the IUPAC name of [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate (CID 155787693) is [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(OC(C)(C)C)C(C)CC2C3C=C(C)C4=CC5=[N+](c6ccccc6)N=CC5CC4(C)C3C(O)CC21C.
What is the InChIKey of [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate?
The InChIKey is SURWADSSUOFZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2O5/c1-21-14-26-28-15-22(2)36(43-33(4,5)6,31(41)20-42-23(3)39)35(28,8)18-30(40)32(26)34(7)17-24-19-37-38(29(24)16-27(21)34)25-12-10-9-11-13-25/h9-14,16,19,22,24,26,28,30,32,40H,15,17-18,20H2,1-8H3/q+1.
What are the key properties of [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate?
[2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate has a molecular weight of 587.78 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[20-hydroxy-2,11,16,18-tetramethyl-17-[(2-methylpropan-2-yl)oxy]-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-5,7,9,11-tetraen-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 155787693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).