4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid

C35H43NO9 — CID 44661885

IUPAC4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C35H43NO9/c1-33-14-12-24(37)17-23(33)8-9-25-26-13-15-35(44,34(26,2)18-27(38)32(25)33)28(39)20-45-31(43)11-10-29(40)36-19-22(16-30(41)42)21-6-4-3-5-7-21/h3-7,12,14,17,22,25-27,32,38,44H,8-11,13,15-16,18-20H2,1-2H3,(H,36,40)(H,41,42)/t22?,25?,26?,27?,32?,33-,34-,35+/m0/s1
InChIKeyVHXRBFDBXXELMF-NZVCKUCMSA-N
MW621.73 g/mol
LogP3.26
Rot. Bonds11

About 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid

4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid (PubChem CID 44661885) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid
PubChem CID44661885
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC Name4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C35H43NO9/c1-33-14-12-24(37)17-23(33)8-9-25-26-13-15-35(44,34(26,2)18-27(38)32(25)33)28(39)20-45-31(43)11-10-29(40)36-19-22(16-30(41)42)21-6-4-3-5-7-21/h3-7,12,14,17,22,25-27,32,38,44H,8-11,13,15-16,18-20H2,1-2H3,(H,36,40)(H,41,42)/t22?,25?,26?,27?,32?,33-,34-,35+/m0/s1
InChIKeyVHXRBFDBXXELMF-NZVCKUCMSA-N
XLogP3.26
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.73
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid with MolForge

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Related Compounds

[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 163081866
[2-[(8S,9S,10R,11R,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-oxoethyl] 4-oxo-4-(2-phenylethylamino)butanoate
CID 99569546
2-[[4-[2-(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]butanedioic acid
CID 4965324
(2R)-2-[[4-[2-[(8S,9R,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]butanedioic acid
CID 124900710
[2-[(8S,9R,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-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124901902
[2-[(8R,9R,10R,11S,13S,14R,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-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124894127
[2-[(10R,13S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-4-ylmethylamino)butanoate
CID 44664012
4-[[4-[2-(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]-2-hydroxy-3,3-dimethylbutanoic acid
CID 3725032
(2S)-2-[[4-[2-[(8R,9R,10R,11S,13S,14R,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]pentanedioic acid
CID 124902870
(2R,3S)-2-[[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-methylpentanoic acid
CID 99568349
2-[[4-[2-[(8S,10R,13S,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-methylpentanoic acid
CID 18398060
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid?
The IUPAC name of 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid (CID 44661885) is 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid.
What is the SMILES notation for 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid?
The canonical SMILES for 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid is C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid?
The InChIKey is VHXRBFDBXXELMF-NZVCKUCMSA-N. The full InChI is InChI=1S/C35H43NO9/c1-33-14-12-24(37)17-23(33)8-9-25-26-13-15-35(44,34(26,2)18-27(38)32(25)33)28(39)20-45-31(43)11-10-29(40)36-19-22(16-30(41)42)21-6-4-3-5-7-21/h3-7,12,14,17,22,25-27,32,38,44H,8-11,13,15-16,18-20H2,1-2H3,(H,36,40)(H,41,42)/t22?,25?,26?,27?,32?,33-,34-,35+/m0/s1.
What are the key properties of 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid?
4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid has a molecular weight of 621.73 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid is sourced from PubChem (CID 44661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).