1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol

C22H38O — CID 163383696

IUPAC1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(C)O)CCCC32)C1
InChIInChI=1S/C22H38O/c1-14-7-9-17-16(13-14)8-10-19-18(17)11-12-22(3)20(15(2)23)5-4-6-21(19)22/h14-21,23H,4-13H2,1-3H3
InChIKeyFOPDOLUXDSXBSU-UHFFFAOYSA-N
MW318.54 g/mol
LogP5.66
Rot. Bonds1

About 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol

1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol (PubChem CID 163383696) has the molecular formula C22H38O and a molecular weight of 318.54 g/mol. Its IUPAC name is 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol.

Molecular Properties

Compound Name1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
PubChem CID163383696
Molecular FormulaC22H38O
Molecular Weight318.54 g/mol
Exact Mass318.29
IUPAC Name1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(C)O)CCCC32)C1
InChIInChI=1S/C22H38O/c1-14-7-9-17-16(13-14)8-10-19-18(17)11-12-22(3)20(15(2)23)5-4-6-21(19)22/h14-21,23H,4-13H2,1-3H3
InChIKeyFOPDOLUXDSXBSU-UHFFFAOYSA-N
XLogP5.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol with MolForge

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Related Compounds

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(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
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2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
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(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919804
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
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3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
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methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
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1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
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(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448

Frequently Asked Questions

What is the IUPAC name of 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol?
The IUPAC name of 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol (CID 163383696) is 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol.
What is the SMILES notation for 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol?
The canonical SMILES for 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol is CC1CCC2C(CCC3C2CCC2(C)C(C(C)O)CCCC32)C1.
What is the InChIKey of 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol?
The InChIKey is FOPDOLUXDSXBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-14-7-9-17-16(13-14)8-10-19-18(17)11-12-22(3)20(15(2)23)5-4-6-21(19)22/h14-21,23H,4-13H2,1-3H3.
What are the key properties of 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol?
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol has a molecular weight of 318.54 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol is sourced from PubChem (CID 163383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).