(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione

C20H28O4 — CID 155534578

IUPAC(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@H](O)C1
InChIInChI=1S/C20H28O4/c1-6-19(4)9-11-12(21)7-14-18(2,3)15(23)8-16(24)20(14,5)17(11)13(22)10-19/h6,9,13-15,17,22-23H,1,7-8,10H2,2-5H3/t13-,14+,15+,17-,19-,20-/m1/s1
InChIKeySFTRIKRIJQCBGG-SJKBCMPFSA-N
MW332.44 g/mol
LogP2.44
Rot. Bonds1

About (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione

(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione (PubChem CID 155534578) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione.

Molecular Properties

Compound Name(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione
PubChem CID155534578
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione
SMILESC=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@H](O)C1
InChIInChI=1S/C20H28O4/c1-6-19(4)9-11-12(21)7-14-18(2,3)15(23)8-16(24)20(14,5)17(11)13(22)10-19/h6,9,13-15,17,22-23H,1,7-8,10H2,2-5H3/t13-,14+,15+,17-,19-,20-/m1/s1
InChIKeySFTRIKRIJQCBGG-SJKBCMPFSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione?
The IUPAC name of (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione (CID 155534578) is (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione.
What is the SMILES notation for (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione?
The canonical SMILES for (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione is C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]3(C)[C@H]2[C@H](O)C1.
What is the InChIKey of (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione?
The InChIKey is SFTRIKRIJQCBGG-SJKBCMPFSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-19(4)9-11-12(21)7-14-18(2,3)15(23)8-16(24)20(14,5)17(11)13(22)10-19/h6,9,13-15,17,22-23H,1,7-8,10H2,2-5H3/t13-,14+,15+,17-,19-,20-/m1/s1.
What are the key properties of (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione?
(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione has a molecular weight of 332.44 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione is sourced from PubChem (CID 155534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).