[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate

C28H40O5 — CID 70467763

IUPAC[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate
SMILESCC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(=O)COC(=O)C1CCCC1
InChIInChI=1S/C28H40O5/c1-3-17-15-24-23-10-8-19-14-20(29)9-11-21(19)22(23)12-13-28(24,2)26(17)33-25(30)16-32-27(31)18-6-4-5-7-18/h14,17-18,21-24,26H,3-13,15-16H2,1-2H3/t17-,21-,22+,23+,24-,26-,28-/m0/s1
InChIKeyOQSXHAAOGMCDGJ-GDUXCNQJSA-N
MW456.62 g/mol
LogP5.41
Rot. Bonds5

About [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate

[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 70467763) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate
PubChem CID70467763
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate
SMILESCC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(=O)COC(=O)C1CCCC1
InChIInChI=1S/C28H40O5/c1-3-17-15-24-23-10-8-19-14-20(29)9-11-21(19)22(23)12-13-28(24,2)26(17)33-25(30)16-32-27(31)18-6-4-5-7-18/h14,17-18,21-24,26H,3-13,15-16H2,1-2H3/t17-,21-,22+,23+,24-,26-,28-/m0/s1
InChIKeyOQSXHAAOGMCDGJ-GDUXCNQJSA-N
XLogP5.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate with MolForge

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Related Compounds

[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 2-methylpropanoate
CID 70467307
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] heptanoate
CID 70467646
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] decanoate
CID 70467182
ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580

Frequently Asked Questions

What is the IUPAC name of [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate (CID 70467763) is [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate is CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(=O)COC(=O)C1CCCC1.
What is the InChIKey of [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is OQSXHAAOGMCDGJ-GDUXCNQJSA-N. The full InChI is InChI=1S/C28H40O5/c1-3-17-15-24-23-10-8-19-14-20(29)9-11-21(19)22(23)12-13-28(24,2)26(17)33-25(30)16-32-27(31)18-6-4-5-7-18/h14,17-18,21-24,26H,3-13,15-16H2,1-2H3/t17-,21-,22+,23+,24-,26-,28-/m0/s1.
What are the key properties of [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate?
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 456.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] cyclopentanecarboxylate is sourced from PubChem (CID 70467763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).