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

C27H43N3O2S — CID 145142688

IUPAC1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone
SMILESCOCC12CCC(C)CC1(N)CCC1C3CC[C@H](C(=O)Cn4cc(SC)cn4)C3(C)CCC12
InChIInChI=1S/C27H43N3O2S/c1-18-7-11-26(17-32-3)22-9-10-25(2)21(20(22)8-12-27(26,28)13-18)5-6-23(25)24(31)16-30-15-19(33-4)14-29-30/h14-15,18,20-23H,5-13,16-17,28H2,1-4H3/t18?,20?,21?,22?,23-,25?,26?,27?/m1/s1
InChIKeyKONQLZXDTZPNFZ-GHIUVEKPSA-N
MW473.73 g/mol
LogP5.18
Rot. Bonds6

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

1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone (PubChem CID 145142688) has the molecular formula C27H43N3O2S and a molecular weight of 473.73 g/mol. Its IUPAC name is 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone
PubChem CID145142688
Molecular FormulaC27H43N3O2S
Molecular Weight473.73 g/mol
Exact Mass473.31
IUPAC Name1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone
SMILESCOCC12CCC(C)CC1(N)CCC1C3CC[C@H](C(=O)Cn4cc(SC)cn4)C3(C)CCC12
InChIInChI=1S/C27H43N3O2S/c1-18-7-11-26(17-32-3)22-9-10-25(2)21(20(22)8-12-27(26,28)13-18)5-6-23(25)24(31)16-30-15-19(33-4)14-29-30/h14-15,18,20-23H,5-13,16-17,28H2,1-4H3/t18?,20?,21?,22?,23-,25?,26?,27?/m1/s1
InChIKeyKONQLZXDTZPNFZ-GHIUVEKPSA-N
XLogP5.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 139403445
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-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 123490840
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
ethane;1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone
CID 163978261
1-[2-oxo-2-[(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]ethyl]pyrazole-4-carboxylic acid
CID 145065269
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
1-[2-oxo-2-[(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]ethyl]pyrazole-4-carbonitrile
CID 134179554
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162737062
2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 166749319
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 138660804

Frequently Asked Questions

What is the IUPAC name of 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone (CID 145142688) is 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone is COCC12CCC(C)CC1(N)CCC1C3CC[C@H](C(=O)Cn4cc(SC)cn4)C3(C)CCC12.
What is the InChIKey of 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone?
The InChIKey is KONQLZXDTZPNFZ-GHIUVEKPSA-N. The full InChI is InChI=1S/C27H43N3O2S/c1-18-7-11-26(17-32-3)22-9-10-25(2)21(20(22)8-12-27(26,28)13-18)5-6-23(25)24(31)16-30-15-19(33-4)14-29-30/h14-15,18,20-23H,5-13,16-17,28H2,1-4H3/t18?,20?,21?,22?,23-,25?,26?,27?/m1/s1.
What are the key properties of 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone?
1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone has a molecular weight of 473.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17S)-5-amino-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone is sourced from PubChem (CID 145142688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).