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

C28H43N3O2 — CID 155339645

About 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

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 (PubChem CID 155339645) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155339645
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: 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
• SMILES: COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)Cn4cc(C#N)cn4)CC[C@@H]32)C1
• InChI: InChI=1S/C28H43N3O2/c1-26(2,17-31-16-19(14-29)15-30-31)25-8-7-24-23-6-5-20-13-28(32,18-33-4)12-10-21(20)22(23)9-11-27(24,25)3/h15-16,20-25,32H,5-13,17-18H2,1-4H3/t20-,21+,22-,23-,24+,25-,27+,28-/m1/s1
• InChIKey: YZJTWWNNWZUIEJ-SELLQSPGSA-N
• XLogP: 5.43
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)Cn4cc(C#N)cn4)CC[C@@H]32)C1.

What is the InChIKey of 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?

The InChIKey is YZJTWWNNWZUIEJ-SELLQSPGSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-26(2,17-31-16-19(14-29)15-30-31)25-8-7-24-23-6-5-20-13-28(32,18-33-4)12-10-21(20)22(23)9-11-27(24,25)3/h15-16,20-25,32H,5-13,17-18H2,1-4H3/t20-,21+,22-,23-,24+,25-,27+,28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 453.67 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155339645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).