[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate

C21H34O3 — CID 22844268

IUPAC[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC(=O)C[C@@H]3C[C@@H](C)[C@H]2C1C
InChIInChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h12-14,16,18-20H,6-11H2,1-5H3/t12-,13?,14+,16+,18+,19-,20+,21+/m1/s1
InChIKeyBJCRZJXMCPIYHP-MHBWOQNLSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds2

About [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate

[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate (PubChem CID 22844268) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate
PubChem CID22844268
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC(=O)C[C@@H]3C[C@@H](C)[C@H]2C1C
InChIInChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h12-14,16,18-20H,6-11H2,1-5H3/t12-,13?,14+,16+,18+,19-,20+,21+/m1/s1
InChIKeyBJCRZJXMCPIYHP-MHBWOQNLSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate with MolForge

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Related Compounds

(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 90751497
[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate
CID 67783302
[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
CID 71593683
(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
(5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentadeuterioethyl)-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71316184
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
[(1S,2S,3R,5R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadecanyl] acetate
CID 70218201
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(4aS,8aS)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 100995167

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate (CID 22844268) is [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC(=O)C[C@@H]3C[C@@H](C)[C@H]2C1C.
What is the InChIKey of [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate?
The InChIKey is BJCRZJXMCPIYHP-MHBWOQNLSA-N. The full InChI is InChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h12-14,16,18-20H,6-11H2,1-5H3/t12-,13?,14+,16+,18+,19-,20+,21+/m1/s1.
What are the key properties of [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate?
[(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate has a molecular weight of 334.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4aR,4bS,8aS,10R,10aR)-1,2,10-trimethyl-7-oxo-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethyl] acetate is sourced from PubChem (CID 22844268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).