[(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-hexoxy-2-phenylpropanoate

C33H46O4 — CID 118646125

IUPAC[(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-hexoxy-2-phenylpropanoate
SMILESCCCCCCOC(C)(C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C33H46O4/c1-4-5-6-10-21-36-33(3,24-11-8-7-9-12-24)31(35)37-30-18-17-29-28-15-13-23-22-25(34)14-16-26(23)27(28)19-20-32(29,30)2/h7-9,11-12,22,26-30H,4-6,10,13-21H2,1-3H3/t26-,27+,28+,29-,30-,32-,33?/m0/s1
InChIKeyNJXBAVVZUOANEB-NJEYQAQCSA-N
MW506.73 g/mol
LogP7.55
Rot. Bonds9

About [(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-hexoxy-2-phenylpropanoate

[(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-hexoxy-2-phenylpropanoate (PubChem CID 118646125) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is [(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-hexoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(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-hexoxy-2-phenylpropanoate
PubChem CID118646125
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name[(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-hexoxy-2-phenylpropanoate
SMILESCCCCCCOC(C)(C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C33H46O4/c1-4-5-6-10-21-36-33(3,24-11-8-7-9-12-24)31(35)37-30-18-17-29-28-15-13-23-22-25(34)14-16-26(23)27(28)19-20-32(29,30)2/h7-9,11-12,22,26-30H,4-6,10,13-21H2,1-3H3/t26-,27+,28+,29-,30-,32-,33?/m0/s1
InChIKeyNJXBAVVZUOANEB-NJEYQAQCSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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-hexoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(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
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335598
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
[(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
2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118646126
[(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] 3-phenylpropanoate;trichlorosilane
CID 175609012
2-hydroxy-2-[[(8S,9S,10S,13R,14R,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]indene-1,3-dione
CID 3246271
2-hydroxy-2-[[(8S,9S,10S,13S,14R,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]indene-1,3-dione
CID 125125195
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-phenyl-2-tetradecanoyloxyoctadecanoate
CID 90272924
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570

Frequently Asked Questions

What is the IUPAC name of [(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-hexoxy-2-phenylpropanoate?
The IUPAC name of [(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-hexoxy-2-phenylpropanoate (CID 118646125) is [(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-hexoxy-2-phenylpropanoate.
What is the SMILES notation for [(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-hexoxy-2-phenylpropanoate?
The canonical SMILES for [(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-hexoxy-2-phenylpropanoate is CCCCCCOC(C)(C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of [(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-hexoxy-2-phenylpropanoate?
The InChIKey is NJXBAVVZUOANEB-NJEYQAQCSA-N. The full InChI is InChI=1S/C33H46O4/c1-4-5-6-10-21-36-33(3,24-11-8-7-9-12-24)31(35)37-30-18-17-29-28-15-13-23-22-25(34)14-16-26(23)27(28)19-20-32(29,30)2/h7-9,11-12,22,26-30H,4-6,10,13-21H2,1-3H3/t26-,27+,28+,29-,30-,32-,33?/m0/s1.
What are the key properties of [(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-hexoxy-2-phenylpropanoate?
[(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-hexoxy-2-phenylpropanoate has a molecular weight of 506.73 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-hexoxy-2-phenylpropanoate is sourced from PubChem (CID 118646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).