[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate

C21H33NO3 — CID 162849085

IUPAC[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H33NO3/c1-12(23)24-14-9-17-15-5-4-13-8-19-22-11-18(25-19)21(13,3)16(15)6-7-20(17,2)10-14/h13-19,22H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21+/m1/s1
InChIKeyLCDBBFJXTGHUHX-WBRHAJCQSA-N
MW347.50 g/mol
LogP3.50
Rot. Bonds1

About [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate

[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate (PubChem CID 162849085) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate
PubChem CID162849085
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H33NO3/c1-12(23)24-14-9-17-15-5-4-13-8-19-22-11-18(25-19)21(13,3)16(15)6-7-20(17,2)10-14/h13-19,22H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21+/m1/s1
InChIKeyLCDBBFJXTGHUHX-WBRHAJCQSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate with MolForge

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Related Compounds

[(5R,8S,9S,10S,13S,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125028329
[(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 7052935
[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88624356
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate?
The IUPAC name of [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate (CID 162849085) is [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate?
The canonical SMILES for [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]2(C)C1.
What is the InChIKey of [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate?
The InChIKey is LCDBBFJXTGHUHX-WBRHAJCQSA-N. The full InChI is InChI=1S/C21H33NO3/c1-12(23)24-14-9-17-15-5-4-13-8-19-22-11-18(25-19)21(13,3)16(15)6-7-20(17,2)10-14/h13-19,22H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21+/m1/s1.
What are the key properties of [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate?
[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate has a molecular weight of 347.50 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate is sourced from PubChem (CID 162849085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).