(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

C20H28O4 — CID 102122202

IUPAC(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h9,13,15,21-22H,1,5-8,10-11H2,2-4H3/t13-,15-,18-,19+,20-/m0/s1
InChIKeyVUBVLRJKVTZJLO-DYWRSEPTSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds2

About (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (PubChem CID 102122202) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
PubChem CID102122202
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C
InChIInChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h9,13,15,21-22H,1,5-8,10-11H2,2-4H3/t13-,15-,18-,19+,20-/m0/s1
InChIKeyVUBVLRJKVTZJLO-DYWRSEPTSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The IUPAC name of (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one (CID 102122202) is (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is C=C1C(=O)C(O)=C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C.
What is the InChIKey of (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
The InChIKey is VUBVLRJKVTZJLO-DYWRSEPTSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h9,13,15,21-22H,1,5-8,10-11H2,2-4H3/t13-,15-,18-,19+,20-/m0/s1.
What are the key properties of (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one?
(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one has a molecular weight of 332.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one is sourced from PubChem (CID 102122202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).