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

C29H45N3O2 — CID 170228745

IUPAC1-[(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
SMILESCOC[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@](C)(Cn2cc(C#N)cn2)OC)C1
InChIInChI=1S/C29H45N3O2/c1-27(19-33-4)12-10-22-21(14-27)6-7-24-23(22)11-13-28(2)25(24)8-9-26(28)29(3,34-5)18-32-17-20(15-30)16-31-32/h16-17,21-26H,6-14,18-19H2,1-5H3/t21-,22+,23-,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyOLBUGOIFGIECDJ-FGDFYSQZSA-N
MW467.70 g/mol
LogP6.08
Rot. Bonds6

About 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

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 (PubChem CID 170228745) has the molecular formula C29H45N3O2 and a molecular weight of 467.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170228745
Molecular FormulaC29H45N3O2
Molecular Weight467.70 g/mol
Exact Mass467.35
IUPAC Name1-[(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
SMILESCOC[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@](C)(Cn2cc(C#N)cn2)OC)C1
InChIInChI=1S/C29H45N3O2/c1-27(19-33-4)12-10-22-21(14-27)6-7-24-23(22)11-13-28(2)25(24)8-9-26(28)29(3,34-5)18-32-17-20(15-30)16-31-32/h16-17,21-26H,6-14,18-19H2,1-5H3/t21-,22+,23-,24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyOLBUGOIFGIECDJ-FGDFYSQZSA-N
XLogP6.08
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[(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-[(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
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
(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-[2-[(3R,5R,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-oxoethyl]pyrazole-4-carbonitrile
CID 147742920
1-[2-[(3R,8R,9R,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]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,8R,9R,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]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167004299
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@](C)(Cn2cc(C#N)cn2)OC)C1.
What is the InChIKey of 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?
The InChIKey is OLBUGOIFGIECDJ-FGDFYSQZSA-N. The full InChI is InChI=1S/C29H45N3O2/c1-27(19-33-4)12-10-22-21(14-27)6-7-24-23(22)11-13-28(2)25(24)8-9-26(28)29(3,34-5)18-32-17-20(15-30)16-31-32/h16-17,21-26H,6-14,18-19H2,1-5H3/t21-,22+,23-,24-,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.70 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170228745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).