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

C23H32O4 — CID 22213187

IUPAC[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12-13,18-21H,5-11H2,1-4H3/t13-,18+,19-,20-,21+,22+,23+/m1/s1
InChIKeySPEHBKXSGTXVRP-VLOLYNKRSA-N
MW372.51 g/mol
LogP4.27
Rot. Bonds2

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

[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22213187) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID22213187
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12-13,18-21H,5-11H2,1-4H3/t13-,18+,19-,20-,21+,22+,23+/m1/s1
InChIKeySPEHBKXSGTXVRP-VLOLYNKRSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812363
[(8R,9S,10R,13S,14S,17S)-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]-2,3,5,6-tetradeuteriophenyl]ethynyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 46846171
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(ethoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812362
[(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 125125624
(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
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
[(1Z)-1-[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
CID 177467717

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22213187) is [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is SPEHBKXSGTXVRP-VLOLYNKRSA-N. The full InChI is InChI=1S/C23H32O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12-13,18-21H,5-11H2,1-4H3/t13-,18+,19-,20-,21+,22+,23+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 4.27, 2 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,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22213187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).