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

C30H44N4O2 — CID 139408018

IUPAC1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@@]4(C)C(C(CN5CCCC5)C[C@@H]4C(=O)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44N4O2/c1-29(36)10-7-23-20(16-29)5-6-25-24(23)8-11-30(2)26(27(35)19-34-14-9-22(17-31)32-34)15-21(28(25)30)18-33-12-3-4-13-33/h9,14,20-21,23-26,28,36H,3-8,10-13,15-16,18-19H2,1-2H3/t20-,21?,23+,24?,25-,26-,28?,29-,30-/m1/s1
InChIKeySDSOPGZWROQEPF-KAMUSZAOSA-N
MW492.71 g/mol
LogP4.67
Rot. Bonds5

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

1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile (PubChem CID 139408018) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
PubChem CID139408018
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
SMILESC[C@@]1(O)CC[C@@H]2C3CC[C@@]4(C)C(C(CN5CCCC5)C[C@@H]4C(=O)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44N4O2/c1-29(36)10-7-23-20(16-29)5-6-25-24(23)8-11-30(2)26(27(35)19-34-14-9-22(17-31)32-34)15-21(28(25)30)18-33-12-3-4-13-33/h9,14,20-21,23-26,28,36H,3-8,10-13,15-16,18-19H2,1-2H3/t20-,21?,23+,24?,25-,26-,28?,29-,30-/m1/s1
InChIKeySDSOPGZWROQEPF-KAMUSZAOSA-N
XLogP4.67
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[(3R,5R,8R,9R,10S,13R,14S,17S)-15-fluoro-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-3-carbonitrile
CID 139408015
1-[2-[(3R,5R,8R,9R,10S,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-3-carbonitrile
CID 139298019
1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile;1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-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;methane
CID 167598344
2-bromo-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;1-[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]-2-oxoethyl]pyrazole-3-carbonitrile;5-isocyano-1H-pyrazole
CID 158602601
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 130354412
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-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 154991410
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]-2-(3-methylsulfinylpyrazol-1-yl)ethanone
CID 121290040
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]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 86294252
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,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile (CID 139408018) is 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile is C[C@@]1(O)CC[C@@H]2C3CC[C@@]4(C)C(C(CN5CCCC5)C[C@@H]4C(=O)Cn4ccc(C#N)n4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile?
The InChIKey is SDSOPGZWROQEPF-KAMUSZAOSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-29(36)10-7-23-20(16-29)5-6-25-24(23)8-11-30(2)26(27(35)19-34-14-9-22(17-31)32-34)15-21(28(25)30)18-33-12-3-4-13-33/h9,14,20-21,23-26,28,36H,3-8,10-13,15-16,18-19H2,1-2H3/t20-,21?,23+,24?,25-,26-,28?,29-,30-/m1/s1.
What are the key properties of 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile?
1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile has a molecular weight of 492.71 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5R,8R,10S,13S,15R,17S)-3-hydroxy-3,13-dimethyl-15-(pyrrolidin-1-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 139408018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).