[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate

C22H32O3 — CID 162395494

IUPAC[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C22H32O3/c1-13(2)15-7-9-17-16(11-15)8-10-19-21(4,5)20(24)18(25-14(3)23)12-22(17,19)6/h8,11,13,17-19H,7,9-10,12H2,1-6H3/t17-,18+,19-,22+/m1/s1
InChIKeyXVUTZNXBWJPYCA-MOXWOTFGSA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds2

About [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate

[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate (PubChem CID 162395494) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate
PubChem CID162395494
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C22H32O3/c1-13(2)15-7-9-17-16(11-15)8-10-19-21(4,5)20(24)18(25-14(3)23)12-22(17,19)6/h8,11,13,17-19H,7,9-10,12H2,1-6H3/t17-,18+,19-,22+/m1/s1
InChIKeyXVUTZNXBWJPYCA-MOXWOTFGSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate (CID 162395494) is [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate?
The InChIKey is XVUTZNXBWJPYCA-MOXWOTFGSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)15-7-9-17-16(11-15)8-10-19-21(4,5)20(24)18(25-14(3)23)12-22(17,19)6/h8,11,13,17-19H,7,9-10,12H2,1-6H3/t17-,18+,19-,22+/m1/s1.
What are the key properties of [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate?
[(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,4bS,10aS)-1,1,4a-trimethyl-2-oxo-7-propan-2-yl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-3-yl] acetate is sourced from PubChem (CID 162395494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).