1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile

C28H43N3O3 — CID 170229553

IUPAC1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@](C)(Cn4cc(C#N)cn4)OC)CC[C@@H]32)C1
InChIInChI=1S/C28H43N3O3/c1-26-11-9-22-21-10-12-28(32,18-33-3)13-20(21)5-6-23(22)24(26)7-8-25(26)27(2,34-4)17-31-16-19(14-29)15-30-31/h15-16,20-25,32H,5-13,17-18H2,1-4H3/t20-,21+,22-,23-,24+,25?,26+,27-,28-/m1/s1
InChIKeyMKLNHUSMHJUKGI-KSFSSXSTSA-N
MW469.67 g/mol
LogP4.81
Rot. Bonds6

About 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile

1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile (PubChem CID 170229553) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
PubChem CID170229553
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC Name1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@](C)(Cn4cc(C#N)cn4)OC)CC[C@@H]32)C1
InChIInChI=1S/C28H43N3O3/c1-26-11-9-22-21-10-12-28(32,18-33-3)13-20(21)5-6-23(22)24(26)7-8-25(26)27(2,34-4)17-31-16-19(14-29)15-30-31/h15-16,20-25,32H,5-13,17-18H2,1-4H3/t20-,21+,22-,23-,24+,25?,26+,27-,28-/m1/s1
InChIKeyMKLNHUSMHJUKGI-KSFSSXSTSA-N
XLogP4.81
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpropyl]pyrazole-4-carbonitrile
CID 155339645
1-[(2S)-2-methoxy-2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170228745
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S)-10-ethyl-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-methoxypropyl]pyrazole-4-carbonitrile
CID 155350096
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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]prop-2-enyl]pyrazole-4-carbonitrile
CID 165102732
1-[2-(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-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
CID 155733161
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350095
(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2-ethyl-17-[(2R)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2-ethyl-17-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(2S)-2-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-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-hydroxypropyl]pyrazole-4-carbonitrile;1-[(2R)-2-hydroxy-2-[(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]propyl]pyrazole-4-carbonitrile;1-[(2S)-2-hydroxy-2-[(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]propyl]pyrazole-4-carbonitrile;1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
CID 157062163
1-[(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155339487
1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-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]propyl]pyrazole-4-carbonitrile
CID 167349881
1-[(2R)-2-hydroxy-2-[(3R,5R,8R,9R,10S,13S,14S)-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]ethyl]pyrazole-4-carbonitrile
CID 155349979

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile (CID 170229553) is 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@](C)(Cn4cc(C#N)cn4)OC)CC[C@@H]32)C1.
What is the InChIKey of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile?
The InChIKey is MKLNHUSMHJUKGI-KSFSSXSTSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-26-11-9-22-21-10-12-28(32,18-33-3)13-20(21)5-6-23(22)24(26)7-8-25(26)27(2,34-4)17-31-16-19(14-29)15-30-31/h15-16,20-25,32H,5-13,17-18H2,1-4H3/t20-,21+,22-,23-,24+,25?,26+,27-,28-/m1/s1.
What are the key properties of 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile?
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile has a molecular weight of 469.67 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 170229553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).