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

C36H54N2O10 — CID 99975370

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

(2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid (PubChem CID 99975370) has the molecular formula C36H54N2O10 and a molecular weight of 674.83 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid
• PubChem CID: 99975370
• Molecular Formula: C36H54N2O10
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.38
• IUPAC Name: (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[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(C)C)C(=O)O
• InChI: InChI=1S/C36H54N2O10/c1-19(2)15-25(33(45)46)37-32(44)31(20(3)4)38-28(42)9-10-29(43)48-18-27(41)36(47)14-12-24-23-8-7-21-16-22(39)11-13-34(21,5)30(23)26(40)17-35(24,36)6/h16,19-20,23-26,30-31,40,47H,7-15,17-18H2,1-6H3,(H,37,44)(H,38,42)(H,45,46)/t23-,24-,25+,26+,30+,31-,34-,35-,36-/m0/s1
• InChIKey: NHWZGIMDIXDYFH-FBUHLWNYSA-N
• XLogP: 2.87
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid (CID 99975370) is (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[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(C)C)C(=O)O.

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

The InChIKey is NHWZGIMDIXDYFH-FBUHLWNYSA-N. The full InChI is InChI=1S/C36H54N2O10/c1-19(2)15-25(33(45)46)37-32(44)31(20(3)4)38-28(42)9-10-29(43)48-18-27(41)36(47)14-12-24-23-8-7-21-16-22(39)11-13-34(21,5)30(23)26(40)17-35(24,36)6/h16,19-20,23-26,30-31,40,47H,7-15,17-18H2,1-6H3,(H,37,44)(H,38,42)(H,45,46)/t23-,24-,25+,26+,30+,31-,34-,35-,36-/m0/s1.

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

(2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid has a molecular weight of 674.83 g/mol, XLogP of 2.87, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]amino]-4-methylpentanoic acid is sourced from PubChem (CID 99975370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).