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

C33H45NO9 — CID 124901938

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

4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 124901938) has the molecular formula C33H45NO9 and a molecular weight of 599.72 g/mol. Its IUPAC name is 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 124901938
• Molecular Formula: C33H45NO9
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.31
• IUPAC Name: 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H45NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h11,13,15,19-20,23-25,29,36,42H,3-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/t19?,20?,23-,24+,25+,29+,31+,32+,33-/m1/s1
• InChIKey: DFQDPPOTXINHQE-VHNMGXQZSA-N
• XLogP: 2.90
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 124901938) is 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1.

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

The InChIKey is DFQDPPOTXINHQE-VHNMGXQZSA-N. The full InChI is InChI=1S/C33H45NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h11,13,15,19-20,23-25,29,36,42H,3-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/t19?,20?,23-,24+,25+,29+,31+,32+,33-/m1/s1.

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

4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 599.72 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124901938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).