(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid

C26H33NO7 — CID 67355045

IUPAC(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid
SMILESCC(=O)OCC(=O)[C@@]12CN(C(=O)O)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C26H33NO7/c1-14(28)34-12-21(31)26-13-27(23(32)33)11-16(26)9-19-18-5-4-15-8-17(29)6-7-24(15,2)22(18)20(30)10-25(19,26)3/h6-8,16,18-20,22,30H,4-5,9-13H2,1-3H3,(H,32,33)/t16-,18-,19-,20-,22+,24-,25-,26+/m0/s1
InChIKeyAMEUWYYCJCPDHN-RSYSHGOFSA-N
MW471.55 g/mol
LogP2.60
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid

(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid (PubChem CID 67355045) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid
PubChem CID67355045
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid
SMILESCC(=O)OCC(=O)[C@@]12CN(C(=O)O)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C26H33NO7/c1-14(28)34-12-21(31)26-13-27(23(32)33)11-16(26)9-19-18-5-4-15-8-17(29)6-7-24(15,2)22(18)20(30)10-25(19,26)3/h6-8,16,18-20,22,30H,4-5,9-13H2,1-3H3,(H,32,33)/t16-,18-,19-,20-,22+,24-,25-,26+/m0/s1
InChIKeyAMEUWYYCJCPDHN-RSYSHGOFSA-N
XLogP2.60
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid with MolForge

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Related Compounds

[2-[(1S,2S,4R,8R,9S,11S,12S,13R)-6-benzyl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 53353448
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[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
[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-[(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58187829
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
[2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 167164930
[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 118913577

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid (CID 67355045) is (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid is CC(=O)OCC(=O)[C@@]12CN(C(=O)O)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid?
The InChIKey is AMEUWYYCJCPDHN-RSYSHGOFSA-N. The full InChI is InChI=1S/C26H33NO7/c1-14(28)34-12-21(31)26-13-27(23(32)33)11-16(26)9-19-18-5-4-15-8-17(29)6-7-24(15,2)22(18)20(30)10-25(19,26)3/h6-8,16,18-20,22,30H,4-5,9-13H2,1-3H3,(H,32,33)/t16-,18-,19-,20-,22+,24-,25-,26+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid?
(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid is sourced from PubChem (CID 67355045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).