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

C20H32O3 — CID 127034330

IUPAC(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O3/c1-6-19(4)8-7-13-12(11-19)9-14(21)17-18(2,3)15(22)10-16(23)20(13,17)5/h6,11,13-17,21-23H,1,7-10H2,2-5H3/t13-,14+,15+,16-,17-,19-,20-/m0/s1
InChIKeyZUPPZZNCOGWGLT-PMQWFMGASA-N
MW320.47 g/mol
LogP3.05
Rot. Bonds1

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

(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol (PubChem CID 127034330) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol.

Molecular Properties

Compound Name(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol
PubChem CID127034330
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol
SMILESC=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H32O3/c1-6-19(4)8-7-13-12(11-19)9-14(21)17-18(2,3)15(22)10-16(23)20(13,17)5/h6,11,13-17,21-23H,1,7-10H2,2-5H3/t13-,14+,15+,16-,17-,19-,20-/m0/s1
InChIKeyZUPPZZNCOGWGLT-PMQWFMGASA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,4S,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5-triol
CID 155559823
(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
CID 58669343
(2S,4aR,4bR,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 162945866
(2S,4R,4aR,4bS,7R,10aS)-7-ethenyl-2,4,4b-trihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
CID 56599463
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 91747194
(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581
(3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101289577
(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 22297702
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 7067421
(4aR,4bR,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 162895238

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol?
The IUPAC name of (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol (CID 127034330) is (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol.
What is the SMILES notation for (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol?
The canonical SMILES for (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol is C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1.
What is the InChIKey of (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol?
The InChIKey is ZUPPZZNCOGWGLT-PMQWFMGASA-N. The full InChI is InChI=1S/C20H32O3/c1-6-19(4)8-7-13-12(11-19)9-14(21)17-18(2,3)15(22)10-16(23)20(13,17)5/h6,11,13-17,21-23H,1,7-10H2,2-5H3/t13-,14+,15+,16-,17-,19-,20-/m0/s1.
What are the key properties of (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol?
(2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol has a molecular weight of 320.47 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,10-triol is sourced from PubChem (CID 127034330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).