(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C30H39NO3 — CID 54064045

About (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 54064045) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 54064045
• Molecular Formula: C30H39NO3
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.29
• IUPAC Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CC(C)(NC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
• InChI: InChI=1S/C30H39NO3/c1-28(2,20-8-6-5-7-9-20)31-26(32)25-13-12-23-22-11-10-21-18-19(27(33)34)14-16-29(21,3)24(22)15-17-30(23,25)4/h5-10,18,22-25H,11-17H2,1-4H3,(H,31,32)(H,33,34)/t22-,23-,24-,25?,29-,30-/m0/s1
• InChIKey: MBSIIPWYCHRXTQ-YBVHPQSTSA-N
• XLogP: 6.24
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 54064045) is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)(NC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1.

What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is MBSIIPWYCHRXTQ-YBVHPQSTSA-N. The full InChI is InChI=1S/C30H39NO3/c1-28(2,20-8-6-5-7-9-20)31-26(32)25-13-12-23-22-11-10-21-18-19(27(33)34)14-16-29(21,3)24(22)15-17-30(23,25)4/h5-10,18,22-25H,11-17H2,1-4H3,(H,31,32)(H,33,34)/t22-,23-,24-,25?,29-,30-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 461.65 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 54064045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).