1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone

C20H32O2 — CID 155668586

IUPAC1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H32O2/c1-12(21)17-10-18-16-5-4-13-11-19(2,22)8-6-14(13)15(16)7-9-20(17,18)3/h13-18,22H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyPFJLVCHGFPOFBJ-COPFRZGJSA-N
MW304.47 g/mol
LogP4.21
Rot. Bonds1

About 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone

1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone (PubChem CID 155668586) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
PubChem CID155668586
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C20H32O2/c1-12(21)17-10-18-16-5-4-13-11-19(2,22)8-6-14(13)15(16)7-9-20(17,18)3/h13-18,22H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyPFJLVCHGFPOFBJ-COPFRZGJSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone with MolForge

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Related Compounds

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-[(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-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123195003
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
1-[(3R,8R,9R,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]propan-1-one
CID 162747360
2-bromo-1-[(3R,8R,9R,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 147631319
2-bromo-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 158242975
(2R)-2-bromo-1-[(3R,5R,8R,9R,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]propan-1-one
CID 130327576
2-bromo-1-[(1R,2S,4S,6S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyl-7-pentacyclo[9.8.0.02,8.04,6.012,17]nonadecanyl]ethanone
CID 171400897
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155669365

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone?
The IUPAC name of 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone (CID 155668586) is 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone is CC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone?
The InChIKey is PFJLVCHGFPOFBJ-COPFRZGJSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(21)17-10-18-16-5-4-13-11-19(2,22)8-6-14(13)15(16)7-9-20(17,18)3/h13-18,22H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone?
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone has a molecular weight of 304.47 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone is sourced from PubChem (CID 155668586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).