4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

C26H36O7 — CID 15030684

IUPAC4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C26H36O7/c1-15-12-20-18-5-4-16-13-17(27)8-10-24(16,2)19(18)9-11-25(20,3)26(15,32)21(28)14-33-23(31)7-6-22(29)30/h13,15,18-20,32H,4-12,14H2,1-3H3,(H,29,30)/t15-,18+,19-,20-,24-,25-,26-/m0/s1
InChIKeyPXEVSGHGCOIING-YSXGYYANSA-N
MW460.57 g/mol
LogP3.47
Rot. Bonds6

About 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 15030684) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID15030684
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O
InChIInChI=1S/C26H36O7/c1-15-12-20-18-5-4-16-13-17(27)8-10-24(16,2)19(18)9-11-25(20,3)26(15,32)21(28)14-33-23(31)7-6-22(29)30/h13,15,18-20,32H,4-12,14H2,1-3H3,(H,29,30)/t15-,18+,19-,20-,24-,25-,26-/m0/s1
InChIKeyPXEVSGHGCOIING-YSXGYYANSA-N
XLogP3.47
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

sodium 4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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-oxobutanoate
CID 23706266
6-[[4-[2-(17-hydroxy-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]hexanoic acid
CID 4839493
4-[2-[(8S,9S,10R,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-oxobutanoic acid
CID 6400914
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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-methylbutanoic acid
CID 95371924
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-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-methylbutanoic acid
CID 135639368
(2S)-1-[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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]pyrrolidine-2-carboxylic acid
CID 99569246
[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124898378
3-hydroxy-2-[[4-[2-(17-hydroxy-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]butanoic acid
CID 3829177
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 51006780
[2-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 163075488
[2-[(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 124904714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 15030684) is 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is PXEVSGHGCOIING-YSXGYYANSA-N. The full InChI is InChI=1S/C26H36O7/c1-15-12-20-18-5-4-16-13-17(27)8-10-24(16,2)19(18)9-11-25(20,3)26(15,32)21(28)14-33-23(31)7-6-22(29)30/h13,15,18-20,32H,4-12,14H2,1-3H3,(H,29,30)/t15-,18+,19-,20-,24-,25-,26-/m0/s1.
What are the key properties of 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 460.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 15030684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).