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

C23H38O — CID 142612928

IUPAC1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C23H38O/c1-15-8-13-23(5)20-10-12-22(4)18(16(2)24)6-7-19(22)17(20)9-11-21(23,3)14-15/h15,17-20H,6-14H2,1-5H3
InChIKeyPVUMCSATUBTUNB-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.26
Rot. Bonds1

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

1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 142612928) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID142612928
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C23H38O/c1-15-8-13-23(5)20-10-12-22(4)18(16(2)24)6-7-19(22)17(20)9-11-21(23,3)14-15/h15,17-20H,6-14H2,1-5H3
InChIKeyPVUMCSATUBTUNB-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

6a,8,10a,12a-tetramethyl-1-prop-1-en-2-yl-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysene;ethane
CID 155752383
1-[(5R)-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 45043921
(5S,10R,13S,17S)-17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71046316
17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4094026
1-[(5S)-17-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2748238
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 162753512
ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 162753511
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 125036111
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 142612928) is 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC12C.
What is the InChIKey of 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is PVUMCSATUBTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O/c1-15-8-13-23(5)20-10-12-22(4)18(16(2)24)6-7-19(22)17(20)9-11-21(23,3)14-15/h15,17-20H,6-14H2,1-5H3.
What are the key properties of 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 330.56 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 142612928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).