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

C27H39N3O2 — CID 139363386

IUPAC1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@H]1C[C@H]2C[C@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C(=O)Cn4cc(C#N)cn4)CC[C@H]3[C@H]12
InChIInChI=1S/C27H39N3O2/c1-17-11-19-12-25(2,32)9-10-26(19,3)22-7-8-27(4)20(5-6-21(27)24(17)22)23(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-22,24,32H,5-12,16H2,1-4H3/t17-,19+,20+,21+,22+,24+,25-,26+,27-/m1/s1
InChIKeyHVMYKOQVMVZRIE-IFVVETTKSA-N
MW437.63 g/mol
LogP4.98
Rot. Bonds3

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

1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 139363386) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID139363386
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESC[C@@H]1C[C@H]2C[C@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C(=O)Cn4cc(C#N)cn4)CC[C@H]3[C@H]12
InChIInChI=1S/C27H39N3O2/c1-17-11-19-12-25(2,32)9-10-26(19,3)22-7-8-27(4)20(5-6-21(27)24(17)22)23(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-22,24,32H,5-12,16H2,1-4H3/t17-,19+,20+,21+,22+,24+,25-,26+,27-/m1/s1
InChIKeyHVMYKOQVMVZRIE-IFVVETTKSA-N
XLogP4.98
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-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-4-carbonitrile
CID 134179871
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 162115345
1-[2-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(difluoromethyl)-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-oxoethyl]pyrazole-4-carbonitrile
CID 139403281
1-[2-[(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 165007534
1-[2-[(1S,5R,7R,10S,11R,14S,15S,18S)-7-hydroxy-7,14-dimethyl-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162697859
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-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-oxoethyl]pyrazole-4-carbonitrile
CID 139403444
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,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
1-[2-(7-methoxy-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)-2-oxoethyl]pyrazole-4-carbonitrile
CID 145443264
1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436813
1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-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 139363386) is 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is C[C@@H]1C[C@H]2C[C@](C)(O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C(=O)Cn4cc(C#N)cn4)CC[C@H]3[C@H]12.
What is the InChIKey of 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is HVMYKOQVMVZRIE-IFVVETTKSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17-11-19-12-25(2,32)9-10-26(19,3)22-7-8-27(4)20(5-6-21(27)24(17)22)23(31)16-30-15-18(13-28)14-29-30/h14-15,17,19-22,24,32H,5-12,16H2,1-4H3/t17-,19+,20+,21+,22+,24+,25-,26+,27-/m1/s1.
What are the key properties of 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 437.63 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 139363386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).