1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C23H38O2 — CID 123331686

IUPAC1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCCC1(O)CCC2C(CCC3(C)C2CCC2(C)C(C(C)=O)CCC23)C1
InChIInChI=1S/C23H38O2/c1-5-23(25)13-9-17-16(14-23)8-11-22(4)19(17)10-12-21(3)18(15(2)24)6-7-20(21)22/h16-20,25H,5-14H2,1-4H3
InChIKeyDZRYGGFOZIBCCH-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.38
Rot. Bonds2

About 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone

1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123331686) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123331686
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCCC1(O)CCC2C(CCC3(C)C2CCC2(C)C(C(C)=O)CCC23)C1
InChIInChI=1S/C23H38O2/c1-5-23(25)13-9-17-16(14-23)8-11-22(4)19(17)10-12-21(3)18(15(2)24)6-7-20(21)22/h16-20,25H,5-14H2,1-4H3
InChIKeyDZRYGGFOZIBCCH-UHFFFAOYSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 155436890
1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2-(methoxymethyl)-5a-methyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone
CID 165371728
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-[(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-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
1-(5-hydroxy-5,15-dimethyl-14-tricyclo[8.7.0.011,15]heptadecanyl)ethanone
CID 123992250
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione
CID 159449567
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 123418989
2-[2-[(1S,2R,5S,9S,10R,13R,15R)-15-ethyl-15-hydroxy-5,10-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]-2-oxoethyl]-3,4-dihydropyrazole-4-carbonitrile
CID 163412243
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-[(3R,5S,9R,10S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 163618994

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 123331686) is 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CCC1(O)CCC2C(CCC3(C)C2CCC2(C)C(C(C)=O)CCC23)C1.
What is the InChIKey of 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is DZRYGGFOZIBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-23(25)13-9-17-16(14-23)8-11-22(4)19(17)10-12-21(3)18(15(2)24)6-7-20(21)22/h16-20,25H,5-14H2,1-4H3.
What are the key properties of 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 346.56 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123331686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).