(3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid

C35H49NO10 — CID 99569558

About (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid

(3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid (PubChem CID 99569558) has the molecular formula C35H49NO10 and a molecular weight of 643.77 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid
• PubChem CID: 99569558
• Molecular Formula: C35H49NO10
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.34
• IUPAC Name: (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid
• SMILES: CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1
• InChI: InChI=1S/C35H49NO10/c1-32(2)17-20(11-14-46-32)25(16-29(41)42)36-28(40)7-8-30(43)45-19-27(39)35(44)13-10-24-23-6-5-21-15-22(37)9-12-33(21,3)31(23)26(38)18-34(24,35)4/h9,12,15,20,23-26,31,38,44H,5-8,10-11,13-14,16-19H2,1-4H3,(H,36,40)(H,41,42)/t20-,23+,24+,25-,26+,31-,33+,34+,35+/m1/s1
• InChIKey: MEUGPRHUNMHHIM-OFPVOHHCSA-N
• XLogP: 3.05
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The IUPAC name of (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid (CID 99569558) is (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The canonical SMILES for (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid is CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1.

What is the InChIKey of (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The InChIKey is MEUGPRHUNMHHIM-OFPVOHHCSA-N. The full InChI is InChI=1S/C35H49NO10/c1-32(2)17-20(11-14-46-32)25(16-29(41)42)36-28(40)7-8-30(43)45-19-27(39)35(44)13-10-24-23-6-5-21-15-22(37)9-12-33(21,3)31(23)26(38)18-34(24,35)4/h9,12,15,20,23-26,31,38,44H,5-8,10-11,13-14,16-19H2,1-4H3,(H,36,40)(H,41,42)/t20-,23+,24+,25-,26+,31-,33+,34+,35+/m1/s1.

What are the key properties of (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

(3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid has a molecular weight of 643.77 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid is sourced from PubChem (CID 99569558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).