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

C23H34N2O2 — CID 167407619

IUPAC1-[(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
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@H]4C(CC[C@@H]4C(=O)Cn4cccn4)C3CC[C@@H]2C1
InChIInChI=1S/C23H34N2O2/c1-23(27)10-9-16-15(13-23)3-4-18-17(16)5-6-20-19(18)7-8-21(20)22(26)14-25-12-2-11-24-25/h2,11-12,15-21,27H,3-10,13-14H2,1H3/t15-,16+,17?,18?,19?,20+,21+,23-/m1/s1
InChIKeyNETHQLZOLVMDKE-SRYUVCNXSA-N
MW370.54 g/mol
LogP4.08
Rot. Bonds3

About 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

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 (PubChem CID 167407619) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167407619
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1-[(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
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@H]4C(CC[C@@H]4C(=O)Cn4cccn4)C3CC[C@@H]2C1
InChIInChI=1S/C23H34N2O2/c1-23(27)10-9-16-15(13-23)3-4-18-17(16)5-6-20-19(18)7-8-21(20)22(26)14-25-12-2-11-24-25/h2,11-12,15-21,27H,3-10,13-14H2,1H3/t15-,16+,17?,18?,19?,20+,21+,23-/m1/s1
InChIKeyNETHQLZOLVMDKE-SRYUVCNXSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1-[(2S,5R,7R,14R)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]-3-pyrazol-1-ylpropan-2-one
CID 165371814
1-[3-(fluoromethyl)-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-pyrazol-1-ylethanone
CID 123473258
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,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-[(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
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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-pyrazol-1-ylethanone
CID 170200306
2-(4-ethylpyrazol-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 156680580
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,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 139297628
2-(4-ethylpyrazol-1-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 86293134
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@@H]2C3CC[C@H]4C(CC[C@@H]4C(=O)Cn4cccn4)C3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is NETHQLZOLVMDKE-SRYUVCNXSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-23(27)10-9-16-15(13-23)3-4-18-17(16)5-6-20-19(18)7-8-21(20)22(26)14-25-12-2-11-24-25/h2,11-12,15-21,27H,3-10,13-14H2,1H3/t15-,16+,17?,18?,19?,20+,21+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167407619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).