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

C25H40N4O — CID 167106188

IUPAC2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCc1nnn(CC(=O)C2CC(C)C3C4CCC5CC(C)(C)CCC5C4CCC23C)n1
InChIInChI=1S/C25H40N4O/c1-15-12-21(22(30)14-29-27-16(2)26-28-29)25(5)11-9-19-18-8-10-24(3,4)13-17(18)6-7-20(19)23(15)25/h15,17-21,23H,6-14H2,1-5H3
InChIKeyFOWAWUFRAAZWPB-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.09
Rot. Bonds3

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

2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 167106188) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID167106188
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCc1nnn(CC(=O)C2CC(C)C3C4CCC5CC(C)(C)CCC5C4CCC23C)n1
InChIInChI=1S/C25H40N4O/c1-15-12-21(22(30)14-29-27-16(2)26-28-29)25(5)11-9-19-18-8-10-24(3,4)13-17(18)6-7-20(19)23(15)25/h15,17-21,23H,6-14H2,1-5H3
InChIKeyFOWAWUFRAAZWPB-UHFFFAOYSA-N
XLogP5.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3R,5R,8R,10S,13S,17S)-15-(fluoromethyl)-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]-2-(5-methyltetrazol-2-yl)ethanone
CID 139408014
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
1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 156632645
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
2-(3-chloro-4-isocyanopyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 164934832
1-[(3R,5R,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167539581
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-15-cyclopropyl-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]-2-(triazol-1-yl)ethanone
CID 139408281
2-(5-methyltetrazol-2-yl)-1-(3,7,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145443166
1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone;methane
CID 167598344
1-[(3R,8R,9R,13S,14R,15R,17S)-15-[(dimethylamino)methyl]-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]-2-(triazol-2-yl)ethanone
CID 163929007
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 167106188) is 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is Cc1nnn(CC(=O)C2CC(C)C3C4CCC5CC(C)(C)CCC5C4CCC23C)n1.
What is the InChIKey of 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is FOWAWUFRAAZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O/c1-15-12-21(22(30)14-29-27-16(2)26-28-29)25(5)11-9-19-18-8-10-24(3,4)13-17(18)6-7-20(19)23(15)25/h15,17-21,23H,6-14H2,1-5H3.
What are the key properties of 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 412.62 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 167106188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).