(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione

C20H30O3 — CID 139060461

IUPAC(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione
SMILESCC[C@@H]1CCC[C@]2(O)[C@H]1[C@H]1CCCC(=O)[C@@H]1[C@H]1CCCC(=O)[C@H]12
InChIInChI=1S/C20H30O3/c1-2-12-6-5-11-20(23)18(12)13-7-3-9-15(21)17(13)14-8-4-10-16(22)19(14)20/h12-14,17-19,23H,2-11H2,1H3/t12-,13+,14-,17+,18-,19+,20+/m1/s1
InChIKeyAXJMXBGOFKKPOB-MPHMRHGLSA-N
MW318.46 g/mol
LogP3.53
Rot. Bonds1

About (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione

(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione (PubChem CID 139060461) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione.

Molecular Properties

Compound Name(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione
PubChem CID139060461
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione
SMILESCC[C@@H]1CCC[C@]2(O)[C@H]1[C@H]1CCCC(=O)[C@@H]1[C@H]1CCCC(=O)[C@H]12
InChIInChI=1S/C20H30O3/c1-2-12-6-5-11-20(23)18(12)13-7-3-9-15(21)17(13)14-8-4-10-16(22)19(14)20/h12-14,17-19,23H,2-11H2,1H3/t12-,13+,14-,17+,18-,19+,20+/m1/s1
InChIKeyAXJMXBGOFKKPOB-MPHMRHGLSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
CID 131850892
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(1S,7S)-7-ethyl-1-hydroxybicyclo[3.2.0]heptan-6-one
CID 102498911
cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
CID 71422025
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
1-(2-ethylcyclohexyl)-2,3-dimethylcyclohexan-1-ol
CID 64754170
8a-hydroxy-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
CID 10773424
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
CID 11128353

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione?
The IUPAC name of (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione (CID 139060461) is (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione.
What is the SMILES notation for (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione?
The canonical SMILES for (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione is CC[C@@H]1CCC[C@]2(O)[C@H]1[C@H]1CCCC(=O)[C@@H]1[C@H]1CCCC(=O)[C@H]12.
What is the InChIKey of (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione?
The InChIKey is AXJMXBGOFKKPOB-MPHMRHGLSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-12-6-5-11-20(23)18(12)13-7-3-9-15(21)17(13)14-8-4-10-16(22)19(14)20/h12-14,17-19,23H,2-11H2,1H3/t12-,13+,14-,17+,18-,19+,20+/m1/s1.
What are the key properties of (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione?
(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione has a molecular weight of 318.46 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione is sourced from PubChem (CID 139060461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).