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

C24H37FN4O2 — CID 139408014

IUPAC1-[(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
SMILESCc1nnn(CC(=O)[C@H]2CC(CF)C3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)n1
InChIInChI=1S/C24H37FN4O2/c1-14-26-28-29(27-14)13-21(30)20-10-16(12-25)22-19-5-4-15-11-23(2,31)8-6-17(15)18(19)7-9-24(20,22)3/h15-20,22,31H,4-13H2,1-3H3/t15-,16?,17+,18?,19-,20-,22?,23-,24-/m1/s1
InChIKeyJOYOLRUTVOTKEC-GOJLYEJHSA-N
MW432.58 g/mol
LogP3.77
Rot. Bonds4

About 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

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 (PubChem CID 139408014) has the molecular formula C24H37FN4O2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139408014
Molecular FormulaC24H37FN4O2
Molecular Weight432.58 g/mol
Exact Mass432.29
IUPAC Name1-[(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
SMILESCc1nnn(CC(=O)[C@H]2CC(CF)C3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)n1
InChIInChI=1S/C24H37FN4O2/c1-14-26-28-29(27-14)13-21(30)20-10-16(12-25)22-19-5-4-15-11-23(2,31)8-6-17(15)18(19)7-9-24(20,22)3/h15-20,22,31H,4-13H2,1-3H3/t15-,16?,17+,18?,19-,20-,22?,23-,24-/m1/s1
InChIKeyJOYOLRUTVOTKEC-GOJLYEJHSA-N
XLogP3.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-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
CID 139408018
1-[2-[(3R,5R,8R,9R,10S,13R,14S,17S)-15-fluoro-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-oxoethyl]pyrazole-3-carbonitrile
CID 139408015
1-[(3R,5R,8R,9R,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]-2-(5-methyltetrazol-1-yl)ethanone
CID 118548503
2-(5-fluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9R,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 86298009
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
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-(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-(trifluoromethoxy)benzotriazol-2-yl]ethanone
CID 123683467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(CC(=O)[C@H]2CC(CF)C3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)n1.
What is the InChIKey of 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?
The InChIKey is JOYOLRUTVOTKEC-GOJLYEJHSA-N. The full InChI is InChI=1S/C24H37FN4O2/c1-14-26-28-29(27-14)13-21(30)20-10-16(12-25)22-19-5-4-15-11-23(2,31)8-6-17(15)18(19)7-9-24(20,22)3/h15-20,22,31H,4-13H2,1-3H3/t15-,16?,17+,18?,19-,20-,22?,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.58 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139408014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).