[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate

C22H28N2O3 — CID 11760378

IUPAC[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@@H]3C[C@@H]1C[C@@H]24
InChIInChI=1S/C22H28N2O3/c1-13(27-15(3)26)17-12-23-9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)11-16(17)10-20(22)23/h4-7,13,16-17,20-21H,8-12H2,1-3H3/t13-,16-,17-,20+,21+,22-/m0/s1
InChIKeyDXHVNGHHOQPEAK-DEXQQEBYSA-N
MW368.48 g/mol
LogP2.73
Rot. Bonds2

About [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate

[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate (PubChem CID 11760378) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate
PubChem CID11760378
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@@H]3C[C@@H]1C[C@@H]24
InChIInChI=1S/C22H28N2O3/c1-13(27-15(3)26)17-12-23-9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)11-16(17)10-20(22)23/h4-7,13,16-17,20-21H,8-12H2,1-3H3/t13-,16-,17-,20+,21+,22-/m0/s1
InChIKeyDXHVNGHHOQPEAK-DEXQQEBYSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate with MolForge

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Related Compounds

1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785
methyl (1S,11R,12S,17R)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10091297
methyl (1R,11S,12R,17S)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10249329
1-[(4R,12S,13S,14S,19S,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
CID 98389816
methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
CID 597899
8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163028229
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
CID 155931018
1-(4a-ethyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)ethanone
CID 5232306
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate (CID 11760378) is [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@H]1CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@@H]3C[C@@H]1C[C@@H]24.
What is the InChIKey of [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate?
The InChIKey is DXHVNGHHOQPEAK-DEXQQEBYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13(27-15(3)26)17-12-23-9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)11-16(17)10-20(22)23/h4-7,13,16-17,20-21H,8-12H2,1-3H3/t13-,16-,17-,20+,21+,22-/m0/s1.
What are the key properties of [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate?
[(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate has a molecular weight of 368.48 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,9R,11S,12S,17R)-8-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-yl]ethyl] acetate is sourced from PubChem (CID 11760378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).