1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone

C21H36O2 — CID 123992250

IUPAC1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone
SMILESCC(=O)C1CCC2C3CCCCC(C)(O)CCCC3CCC12C
InChIInChI=1S/C21H36O2/c1-15(22)18-9-10-19-17-8-4-5-12-20(2,23)13-6-7-16(17)11-14-21(18,19)3/h16-19,23H,4-14H2,1-3H3
InChIKeyDMUAEABNYIUPCF-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.13
Rot. Bonds1

About 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone

1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone (PubChem CID 123992250) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone
PubChem CID123992250
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone
SMILESCC(=O)C1CCC2C3CCCCC(C)(O)CCCC3CCC12C
InChIInChI=1S/C21H36O2/c1-15(22)18-9-10-19-17-8-4-5-12-20(2,23)13-6-7-16(17)11-14-21(18,19)3/h16-19,23H,4-14H2,1-3H3
InChIKeyDMUAEABNYIUPCF-UHFFFAOYSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
CID 142332596
1-[(9S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144653560
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone?
The IUPAC name of 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone (CID 123992250) is 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone?
The canonical SMILES for 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone is CC(=O)C1CCC2C3CCCCC(C)(O)CCCC3CCC12C.
What is the InChIKey of 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone?
The InChIKey is DMUAEABNYIUPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-15(22)18-9-10-19-17-8-4-5-12-20(2,23)13-6-7-16(17)11-14-21(18,19)3/h16-19,23H,4-14H2,1-3H3.
What are the key properties of 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone?
1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone has a molecular weight of 320.52 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone is sourced from PubChem (CID 123992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).