(2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C35H50N2O10 — CID 124901691

About (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 124901691) has the molecular formula C35H50N2O10 and a molecular weight of 658.79 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 124901691
• Molecular Formula: C35H50N2O10
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.35
• IUPAC Name: (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C35H50N2O10/c1-19(2)30(31(43)37-15-5-6-24(37)32(44)45)36-27(41)9-10-28(42)47-18-26(40)35(46)14-12-23-22-8-7-20-16-21(38)11-13-33(20,3)29(22)25(39)17-34(23,35)4/h16,19,22-25,29-30,39,46H,5-15,17-18H2,1-4H3,(H,36,41)(H,44,45)/t22-,23+,24+,25-,29-,30-,33-,34-,35-/m0/s1
• InChIKey: OBKXXOQKGPZOES-LXIGSTAJSA-N
• XLogP: 2.33
• TPSA: 187.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 124901691) is (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OBKXXOQKGPZOES-LXIGSTAJSA-N. The full InChI is InChI=1S/C35H50N2O10/c1-19(2)30(31(43)37-15-5-6-24(37)32(44)45)36-27(41)9-10-28(42)47-18-26(40)35(46)14-12-23-22-8-7-20-16-21(38)11-13-33(20,3)29(22)25(39)17-34(23,35)4/h16,19,22-25,29-30,39,46H,5-15,17-18H2,1-4H3,(H,36,41)(H,44,45)/t22-,23+,24+,25-,29-,30-,33-,34-,35-/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 658.79 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).