1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone

C28H46O — CID 162834323

IUPAC1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone
SMILESCC(=O)C1CCC2(C)CC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12
InChIInChI=1S/C28H46O/c1-18(29)19-11-15-25(4)17-28(7)20(23(19)25)9-10-22-26(5)14-8-13-24(2,3)21(26)12-16-27(22,28)6/h19-23H,8-17H2,1-7H3
InChIKeyRJUGDIOOWAFMDB-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.68
Rot. Bonds1

About 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone

1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone (PubChem CID 162834323) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone.

Molecular Properties

Compound Name1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone
PubChem CID162834323
Molecular FormulaC28H46O
Molecular Weight398.68 g/mol
Exact Mass398.35
IUPAC Name1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone
SMILESCC(=O)C1CCC2(C)CC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12
InChIInChI=1S/C28H46O/c1-18(29)19-11-15-25(4)17-28(7)20(23(19)25)9-10-22-26(5)14-8-13-24(2,3)21(26)12-16-27(22,28)6/h19-23H,8-17H2,1-7H3
InChIKeyRJUGDIOOWAFMDB-UHFFFAOYSA-N
XLogP7.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone with MolForge

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Related Compounds

1-[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
CID 138113890
5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 22620404
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methanol
CID 163021634
3a-(2-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 59042363
(5aR)-1-(2-hydroxy-1-methoxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144917755
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
CID 155811093
(5aR,7aS,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145006901
[(3aR,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 5319106
[(1R,3aR,5aR,5bR,9S,11aR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 73440799

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone?
The IUPAC name of 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone (CID 162834323) is 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone.
What is the SMILES notation for 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone?
The canonical SMILES for 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone is CC(=O)C1CCC2(C)CC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C12.
What is the InChIKey of 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone?
The InChIKey is RJUGDIOOWAFMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O/c1-18(29)19-11-15-25(4)17-28(7)20(23(19)25)9-10-22-26(5)14-8-13-24(2,3)21(26)12-16-27(22,28)6/h19-23H,8-17H2,1-7H3.
What are the key properties of 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone?
1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone has a molecular weight of 398.68 g/mol, XLogP of 7.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4,13,17,17-hexamethyl-7-pentacyclo[10.8.0.02,9.04,8.013,18]icosanyl)ethanone is sourced from PubChem (CID 162834323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).