[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H30O5 — CID 70477491

IUPAC[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(CO)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12(23)26-18-6-5-14-13-3-4-16-19(25)17(24)8-10-21(16,11-22)15(13)7-9-20(14,18)2/h13-15,18,22,25H,3-11H2,1-2H3/t13-,14-,15+,18?,20-,21-/m0/s1
InChIKeyCKMXIJZSQRWSCY-GMFJEAPNSA-N
MW362.47 g/mol
LogP3.31
Rot. Bonds2

About [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70477491) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70477491
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(CO)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12(23)26-18-6-5-14-13-3-4-16-19(25)17(24)8-10-21(16,11-22)15(13)7-9-20(14,18)2/h13-15,18,22,25H,3-11H2,1-2H3/t13-,14-,15+,18?,20-,21-/m0/s1
InChIKeyCKMXIJZSQRWSCY-GMFJEAPNSA-N
XLogP3.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22296413
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15871104
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
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(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] acetate;propanoic acid
CID 170337835
[(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,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70477491) is [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(CO)[C@@H]3CC[C@]12C.
What is the InChIKey of [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is CKMXIJZSQRWSCY-GMFJEAPNSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(23)26-18-6-5-14-13-3-4-16-19(25)17(24)8-10-21(16,11-22)15(13)7-9-20(14,18)2/h13-15,18,22,25H,3-11H2,1-2H3/t13-,14-,15+,18?,20-,21-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70477491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).