[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate

C21H32O3 — CID 90450669

IUPAC[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](C)C[C@@H]4C[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H32O3/c1-12-4-5-14-10-17-15(9-16(14)8-12)6-7-21(3)18(17)11-19(23)20(21)24-13(2)22/h12,14-18,20H,4-11H2,1-3H3/t12-,14-,15+,16-,17+,18-,20-,21-/m1/s1
InChIKeyRLGDMDKXCAOMLW-LWKRRLCFSA-N
MW332.48 g/mol
LogP4.39
Rot. Bonds1

About [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate

[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate (PubChem CID 90450669) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
PubChem CID90450669
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](C)C[C@@H]4C[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H32O3/c1-12-4-5-14-10-17-15(9-16(14)8-12)6-7-21(3)18(17)11-19(23)20(21)24-13(2)22/h12,14-18,20H,4-11H2,1-3H3/t12-,14-,15+,16-,17+,18-,20-,21-/m1/s1
InChIKeyRLGDMDKXCAOMLW-LWKRRLCFSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate with MolForge

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Related Compounds

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[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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(17-acetyloxy-4-methoxy-13-methyl-16-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
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[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(3S,5R,8S,9S,10R,13R,14R,16E,17R)-17-acetyloxy-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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(3aS,5aS,6aS,8R,10aR,11aS,11bR)-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-2-one
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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The IUPAC name of [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate (CID 90450669) is [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate.
What is the SMILES notation for [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The canonical SMILES for [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate is CC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3C[C@H]4CC[C@@H](C)C[C@@H]4C[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
The InChIKey is RLGDMDKXCAOMLW-LWKRRLCFSA-N. The full InChI is InChI=1S/C21H32O3/c1-12-4-5-14-10-17-15(9-16(14)8-12)6-7-21(3)18(17)11-19(23)20(21)24-13(2)22/h12,14-18,20H,4-11H2,1-3H3/t12-,14-,15+,16-,17+,18-,20-,21-/m1/s1.
What are the key properties of [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate?
[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate is sourced from PubChem (CID 90450669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).