[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate

C20H30O3 — CID 67893204

IUPAC[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate
SMILESCC[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC(OC(C)=O)[C@@H]32)[C@@H]1C
InChIInChI=1S/C20H30O3/c1-5-20(4)9-8-17-16(12(20)2)7-6-14-10-15(22)11-18(19(14)17)23-13(3)21/h10,12,16-19H,5-9,11H2,1-4H3/t12-,16-,17-,18?,19-,20-/m0/s1
InChIKeyVJDUJFVMQVAIOS-QTEOZBODSA-N
MW318.46 g/mol
LogP4.31
Rot. Bonds2

About [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate

[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate (PubChem CID 67893204) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate
PubChem CID67893204
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate
SMILESCC[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC(OC(C)=O)[C@@H]32)[C@@H]1C
InChIInChI=1S/C20H30O3/c1-5-20(4)9-8-17-16(12(20)2)7-6-14-10-15(22)11-18(19(14)17)23-13(3)21/h10,12,16-19H,5-9,11H2,1-4H3/t12-,16-,17-,18?,19-,20-/m0/s1
InChIKeyVJDUJFVMQVAIOS-QTEOZBODSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate?
The IUPAC name of [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate (CID 67893204) is [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate.
What is the SMILES notation for [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate?
The canonical SMILES for [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate is CC[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC(OC(C)=O)[C@@H]32)[C@@H]1C.
What is the InChIKey of [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate?
The InChIKey is VJDUJFVMQVAIOS-QTEOZBODSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-20(4)9-8-17-16(12(20)2)7-6-14-10-15(22)11-18(19(14)17)23-13(3)21/h10,12,16-19H,5-9,11H2,1-4H3/t12-,16-,17-,18?,19-,20-/m0/s1.
What are the key properties of [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate?
[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate has a molecular weight of 318.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate is sourced from PubChem (CID 67893204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).