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

C28H43N3O3 — CID 146660086

IUPAC1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
SMILESCOC[C@@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@]4(O)C(C)Cn4cc(C#N)cn4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H43N3O3/c1-19(16-31-17-20(14-29)15-30-31)28(33)10-8-24-22-6-5-21-13-27(32,18-34-4)12-11-25(21,2)23(22)7-9-26(24,28)3/h15,17,19,21-24,32-33H,5-13,16,18H2,1-4H3/t19?,21-,22-,23?,24?,25+,26+,27-,28+/m1/s1
InChIKeyTYGPXFWOWUCNBR-BAWNPAPTSA-N
MW469.67 g/mol
LogP4.54
Rot. Bonds5

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

1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile (PubChem CID 146660086) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
PubChem CID146660086
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC Name1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
SMILESCOC[C@@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@]4(O)C(C)Cn4cc(C#N)cn4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H43N3O3/c1-19(16-31-17-20(14-29)15-30-31)28(33)10-8-24-22-6-5-21-13-27(32,18-34-4)12-11-25(21,2)23(22)7-9-26(24,28)3/h15,17,19,21-24,32-33H,5-13,16,18H2,1-4H3/t19?,21-,22-,23?,24?,25+,26+,27-,28+/m1/s1
InChIKeyTYGPXFWOWUCNBR-BAWNPAPTSA-N
XLogP4.54
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
1-[(2R)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-cyclopropyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 169292452
(3R,5R,8R,9S,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 169292570
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-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-3-propyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 146659487
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155437848
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]pyrazole-4-carbonitrile
CID 155349994
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-[(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-[(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-[(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-[(2S)-2-[(2S,5S,11R,15R,16S)-5-[(E)-2-hydroxyethenyl]-2,5,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]propyl]pyrazole-4-carbonitrile
CID 155752668

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile (CID 146660086) is 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile is COC[C@@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@]4(O)C(C)Cn4cc(C#N)cn4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
The InChIKey is TYGPXFWOWUCNBR-BAWNPAPTSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-19(16-31-17-20(14-29)15-30-31)28(33)10-8-24-22-6-5-21-13-27(32,18-34-4)12-11-25(21,2)23(22)7-9-26(24,28)3/h15,17,19,21-24,32-33H,5-13,16,18H2,1-4H3/t19?,21-,22-,23?,24?,25+,26+,27-,28+/m1/s1.
What are the key properties of 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile?
1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile has a molecular weight of 469.67 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5R,8R,10S,13S,17S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 146660086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).