[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H28O4 — CID 133145218

IUPAC[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)c(C(C)=O)cc4[C@@H]3CC[C@]21C
InChIInChI=1S/C22H28O4/c1-12(23)17-11-18-14(10-20(17)25)4-5-16-15(18)8-9-22(3)19(16)6-7-21(22)26-13(2)24/h10-11,15-16,19,21,25H,4-9H2,1-3H3/t15-,16+,19-,21-,22-/m1/s1
InChIKeyLSIKVDOGSASSRA-PLMYSNCYSA-N
MW356.46 g/mol
LogP4.38
Rot. Bonds2

About [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 133145218) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID133145218
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)c(C(C)=O)cc4[C@@H]3CC[C@]21C
InChIInChI=1S/C22H28O4/c1-12(23)17-11-18-14(10-20(17)25)4-5-16-15(18)8-9-22(3)19(16)6-7-21(22)26-13(2)24/h10-11,15-16,19,21,25H,4-9H2,1-3H3/t15-,16+,19-,21-,22-/m1/s1
InChIKeyLSIKVDOGSASSRA-PLMYSNCYSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(7R,8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21135696
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 10249945
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 22852739

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 133145218) is [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)c(C(C)=O)cc4[C@@H]3CC[C@]21C.
What is the InChIKey of [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is LSIKVDOGSASSRA-PLMYSNCYSA-N. The full InChI is InChI=1S/C22H28O4/c1-12(23)17-11-18-14(10-20(17)25)4-5-16-15(18)8-9-22(3)19(16)6-7-21(22)26-13(2)24/h10-11,15-16,19,21,25H,4-9H2,1-3H3/t15-,16+,19-,21-,22-/m1/s1.
What are the key properties of [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 356.46 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 133145218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).