(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol

C20H32O3 — CID 10947171

IUPAC(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
SMILESC=C[C@@]1(C)C[C@H](O)C2=C([C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-6-19(4)11-13(22)16-15(17(19)23)12(21)10-14-18(2,3)8-7-9-20(14,16)5/h6,12-14,17,21-23H,1,7-11H2,2-5H3/t12-,13+,14+,17-,19+,20+/m1/s1
InChIKeyPEVPTRLNHNJRMF-FKSZAOESSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds1

About (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol

(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol (PubChem CID 10947171) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol.

Molecular Properties

Compound Name(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
PubChem CID10947171
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
SMILESC=C[C@@]1(C)C[C@H](O)C2=C([C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-6-19(4)11-13(22)16-15(17(19)23)12(21)10-14-18(2,3)8-7-9-20(14,16)5/h6,12-14,17,21-23H,1,7-11H2,2-5H3/t12-,13+,14+,17-,19+,20+/m1/s1
InChIKeyPEVPTRLNHNJRMF-FKSZAOESSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol 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 (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol?
The IUPAC name of (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol (CID 10947171) is (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol.
What is the SMILES notation for (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol?
The canonical SMILES for (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol is C=C[C@@]1(C)C[C@H](O)C2=C([C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O.
What is the InChIKey of (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol?
The InChIKey is PEVPTRLNHNJRMF-FKSZAOESSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-19(4)11-13(22)16-15(17(19)23)12(21)10-14-18(2,3)8-7-9-20(14,16)5/h6,12-14,17,21-23H,1,7-11H2,2-5H3/t12-,13+,14+,17-,19+,20+/m1/s1.
What are the key properties of (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol?
(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol has a molecular weight of 320.47 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol is sourced from PubChem (CID 10947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).