(2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid

C38H50N2O10 — CID 162903753

About (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid

(2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid (PubChem CID 162903753) has the molecular formula C38H50N2O10 and a molecular weight of 694.82 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid
• PubChem CID: 162903753
• Molecular Formula: C38H50N2O10
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.35
• IUPAC Name: (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic 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)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H50N2O10/c1-21(2)32(34(46)40-33(35(47)48)22-8-6-5-7-9-22)39-29(44)12-13-30(45)50-20-28(43)38(49)17-15-26-25-11-10-23-18-24(41)14-16-36(23,3)31(25)27(42)19-37(26,38)4/h5-9,18,21,25-27,31-33,42,49H,10-17,19-20H2,1-4H3,(H,39,44)(H,40,46)(H,47,48)/t25-,26-,27+,31-,32-,33+,36+,37+,38-/m1/s1
• InChIKey: CZYFGJSZHBPKMW-QSZHBQTBSA-N
• XLogP: 3.20
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid (CID 162903753) is (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic 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)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid?

The InChIKey is CZYFGJSZHBPKMW-QSZHBQTBSA-N. The full InChI is InChI=1S/C38H50N2O10/c1-21(2)32(34(46)40-33(35(47)48)22-8-6-5-7-9-22)39-29(44)12-13-30(45)50-20-28(43)38(49)17-15-26-25-11-10-23-18-24(41)14-16-36(23,3)31(25)27(42)19-37(26,38)4/h5-9,18,21,25-27,31-33,42,49H,10-17,19-20H2,1-4H3,(H,39,44)(H,40,46)(H,47,48)/t25-,26-,27+,31-,32-,33+,36+,37+,38-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid?

(2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid has a molecular weight of 694.82 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[4-[2-[(8R,9S,10R,11S,13S,14R,17S)-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]amino]-2-phenylacetic acid is sourced from PubChem (CID 162903753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).