[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate

C20H30O3 — CID 100932552

IUPAC[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2C(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C20H30O3/c1-12(21)23-16-8-4-6-15-18(22)17-13-7-5-10-19(13,2)11-9-14(17)20(15,16)3/h13-17H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,19-,20+/m0/s1
InChIKeyYWVSGHMRTIQZSF-PYVIVZLWSA-N
MW318.46 g/mol
LogP4.14
Rot. Bonds1

About [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate

[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate (PubChem CID 100932552) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
PubChem CID100932552
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2C(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C20H30O3/c1-12(21)23-16-8-4-6-15-18(22)17-13-7-5-10-19(13,2)11-9-14(17)20(15,16)3/h13-17H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,19-,20+/m0/s1
InChIKeyYWVSGHMRTIQZSF-PYVIVZLWSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate with MolForge

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Related Compounds

[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86630522
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11890424
[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
CID 70624213
[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-(3-chloropropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86630523
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate?
The IUPAC name of [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate (CID 100932552) is [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate.
What is the SMILES notation for [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate?
The canonical SMILES for [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate is CC(=O)O[C@@H]1CCC[C@@H]2C(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate?
The InChIKey is YWVSGHMRTIQZSF-PYVIVZLWSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(21)23-16-8-4-6-15-18(22)17-13-7-5-10-19(13,2)11-9-14(17)20(15,16)3/h13-17H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,19-,20+/m0/s1.
What are the key properties of [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate?
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate has a molecular weight of 318.46 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate is sourced from PubChem (CID 100932552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).