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

C21H32N4O2 — CID 123750597

IUPAC1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone
SMILESCC1(O)CCC2C(CCC3C2CCC2C(C(=O)Cn4ncnn4)CCC23)C1
InChIInChI=1S/C21H32N4O2/c1-21(27)9-8-14-13(10-21)2-3-16-15(14)4-5-18-17(16)6-7-19(18)20(26)11-25-23-12-22-24-25/h12-19,27H,2-11H2,1H3
InChIKeyFLSUJRYJKBPPOP-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.87
Rot. Bonds3

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

1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone (PubChem CID 123750597) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone
PubChem CID123750597
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone
SMILESCC1(O)CCC2C(CCC3C2CCC2C(C(=O)Cn4ncnn4)CCC23)C1
InChIInChI=1S/C21H32N4O2/c1-21(27)9-8-14-13(10-21)2-3-16-15(14)4-5-18-17(16)6-7-19(18)20(26)11-25-23-12-22-24-25/h12-19,27H,2-11H2,1H3
InChIKeyFLSUJRYJKBPPOP-UHFFFAOYSA-N
XLogP2.87
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3R,5R,10S,13S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 167407619
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
CID 139407681
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
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,5R,10S,13S,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-(triazol-1-yl)ethanone
CID 118442431
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442743
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
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-[2-[(1R,2S,7R,8S,9S,11R,12S,15R,17R)-15-hydroxy-9,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 175061317
2-(4-chloropyrazol-1-yl)-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]ethanone
CID 139408249
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
CID 155396202

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone (CID 123750597) is 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone is CC1(O)CCC2C(CCC3C2CCC2C(C(=O)Cn4ncnn4)CCC23)C1.
What is the InChIKey of 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone?
The InChIKey is FLSUJRYJKBPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-21(27)9-8-14-13(10-21)2-3-16-15(14)4-5-18-17(16)6-7-19(18)20(26)11-25-23-12-22-24-25/h12-19,27H,2-11H2,1H3.
What are the key properties of 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone?
1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone has a molecular weight of 372.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 123750597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).