[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate

C22H34O3 — CID 122397561

IUPAC[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O3/c1-7-21(5)11-8-16-15(13-21)12-17(24)19-20(3,4)10-9-18(22(16,19)6)25-14(2)23/h7,13,16-19,24H,1,8-12H2,2-6H3/t16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyQSGRTRLHBQSTGZ-LXIBVNSESA-N
MW346.51 g/mol
LogP4.65
Rot. Bonds2

About [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate

[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate (PubChem CID 122397561) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate
PubChem CID122397561
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O3/c1-7-21(5)11-8-16-15(13-21)12-17(24)19-20(3,4)10-9-18(22(16,19)6)25-14(2)23/h7,13,16-19,24H,1,8-12H2,2-6H3/t16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyQSGRTRLHBQSTGZ-LXIBVNSESA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate?
The IUPAC name of [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate (CID 122397561) is [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate.
What is the SMILES notation for [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate?
The canonical SMILES for [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate is C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate?
The InChIKey is QSGRTRLHBQSTGZ-LXIBVNSESA-N. The full InChI is InChI=1S/C22H34O3/c1-7-21(5)11-8-16-15(13-21)12-17(24)19-20(3,4)10-9-18(22(16,19)6)25-14(2)23/h7,13,16-19,24H,1,8-12H2,2-6H3/t16-,17+,18-,19-,21-,22-/m0/s1.
What are the key properties of [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate?
[(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] acetate is sourced from PubChem (CID 122397561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).