[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

C22H30O4 — CID 67444805

IUPAC[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H30O4/c1-4-19(24)26-18-8-7-14-13-5-6-16-20(25)17(23)10-12-21(16,2)15(13)9-11-22(14,18)3/h10,12-15,18,25H,4-9,11H2,1-3H3/t13-,14-,15+,18?,21+,22-/m0/s1
InChIKeyRMMJWPUNMTUYFF-MNJLUELFSA-N
MW358.48 g/mol
LogP4.50
Rot. Bonds2

About [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 67444805) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID67444805
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C22H30O4/c1-4-19(24)26-18-8-7-14-13-5-6-16-20(25)17(23)10-12-21(16,2)15(13)9-11-22(14,18)3/h10,12-15,18,25H,4-9,11H2,1-3H3/t13-,14-,15+,18?,21+,22-/m0/s1
InChIKeyRMMJWPUNMTUYFF-MNJLUELFSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,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] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
[(8R,9S,10R,13S,14S,17R)-13-ethyl-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 154103372
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612
(3aS,3bR,9aR,9bS,11aS)-6-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
CID 67742471
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938
7-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 5224870

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 67444805) is [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is RMMJWPUNMTUYFF-MNJLUELFSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-19(24)26-18-8-7-14-13-5-6-16-20(25)17(23)10-12-21(16,2)15(13)9-11-22(14,18)3/h10,12-15,18,25H,4-9,11H2,1-3H3/t13-,14-,15+,18?,21+,22-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 358.48 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-4-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 67444805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).